\documentclass{article}


\usepackage[version=3]{mhchem} % Formula subscripts using \ce{}
\usepackage[T1]{fontenc}       % Use modern font encodings

\usepackage{xr}
\usepackage{graphicx}


\begin{document}

\centering

\bf{\LARGE{Raw data used for determining the ionization energies of dimers of small molecular clusters}}

\clearpage

\begin{figure}[thb]
\centering
\includegraphics[width=1.0\textwidth]{figure_s1.png}
\caption{Molecular orbital plots generated at HF/aug-cc-pVTZ for the conformations of the H$_{2}$O$_{2}$ dimer. The orbital energies are given in hartrees while the corresponding composite IEs are provided in eV.} 
\label{figs1}
\end{figure}

%%%%%%%%%%%%%%Conformation 1

\begin{table}
\caption{Vertical ionization energies (IEs) for the conformation I of the H$_{2}$O$_{2}$ dimer as determined using the frozen-core EOMIP-CCSD/aug-cc-pVnZ (n = D, T, and Q) approaches along with CBS limit extrapolations. All the values are given in eV.} \label{table2}
\begin{center}
\scalebox{1.0}{
\begin{tabular}{cccccc}
\hline\noalign{\smallskip}
\bf{IE} &\bf{E$\mathrm{_{AVDZ}}$} &  \bf{E$\mathrm{_{AVTZ}}$} & \bf{E$\mathrm{_{AVQZ}}$} & \bf{E$\mathrm{_{CBS[DT]}}$} & \bf{E$\mathrm{_{CBS[TQ]}}$}  \\
1	&11.31&11.54&11.63&11.62&11.69\\
2	&11.37&11.61&11.70&11.70&11.76\\
3	&12.05&12.27&12.36&12.35&12.41\\
4	&13.16&13.37&13.46&13.45&13.51\\
5	&15.32&15.48&15.56&15.53&15.60\\
6	&15.34&15.51&15.59&15.57&15.63\\
7	&16.58&16.74&16.82&16.80&16.87\\
8	&18.05&18.19&18.26&18.24&18.31\\
9	&18.54&18.64&18.71&18.67&18.75\\
10	&18.64&18.74&18.81&18.78&18.85\\
\noalign{\smallskip}\hline
\end{tabular}}
\end{center}
\end{table}

\begin{table}
\caption{Core correlation effects for the vertical ionization energies (IEs) for the conformation I of the H$_{2}$O$_{2}$ dimer as determined using EOMIP-CCSD/aug-cc-pCVnZ (n = D and T) approaches. The values are given in eV.}
\label{table3}
\begin{center}
\scalebox{1.0}{
\begin{tabular}{ccccc}
\hline\noalign{\smallskip}
\bf{IE} & \bf{E$\mathrm{_{ACVDZ}^{FC}}$} &  \bf{E$\mathrm{_{ACVTZ}^{FC}}$}& \bf{$\mathrm{\Delta_{CV}}$(DZ)} &  \bf{$\mathrm{\Delta_{CV}}$(TZ)} \\
1	&11.32	&11.56	&0.008	&0.03	\\
2	&11.38	&11.63	&0.008	&0.03	\\
3	&12.06	&12.29	&0.008	&0.03	\\
4	&13.17	&13.38	&0.008	&0.03	\\
5	&15.33	&15.49	&0.01	&0.02	\\
6	&15.35	&15.52	&0.01	&0.03	\\
7	&16.60	&16.75	&0.01	&0.02	\\
8	&18.06	&18.20	&0.01	&0.02	\\
9	&18.55	&18.64	&0.01	&0.02	\\
10	&18.65	&18.75	&0.01	&0.02	\\
\noalign{\smallskip}\hline
\end{tabular}}
\end{center}
\end{table}

\begin{table}
\caption{Raw values used for computing the vertical ionization energies (IEs) for the conformation I of the H$_{2}$O$_{2}$ dimer as determined using the frozen-core EOMIP-CCSD/aug-cc-pVnZ (n = D, T, and Q) approaches. The values are given in hartrees.}
\begin{center}
\scalebox{1.0}{
\begin{tabular}{cccc}
\hline\noalign{\smallskip}
\bf{State} &\bf{E$_{AVDZ}$} &  \bf{E$_{AVTZ}$} &  \bf{E$_{AVQZ}$}  \\
Ground		&-302.47404008086778&-302.72151791662054&-302.79771503118968\\
1			&-302.05841524219119&-302.29733224620679&-302.37015656031366\\
2			&-302.05606290647114&-302.29480205835358&-302.36763371700397\\
3			&-302.03110849075875&-302.27050513077216&-302.34340387687075\\	
4			&-301.99027906784283&-302.23011419395255&-302.30319275451569\\
5			&-301.91108551055800&-302.15274347738722&-302.22602341749064\\
6			&-301.91028387017531&-302.15164546378423&-302.22487115378965\\
7			&-301.86466234487330&-302.10632311655110&-302.17959147261763\\
8			&-301.81078028031720&-302.05307334030812&-302.12657759896200\\
9			&-301.79266447816065&-302.03661186734570&-302.11024764915339\\
10			&-301.78895136595548&-302.03271480162562&-302.10635329399366\\
\noalign{\smallskip}\hline
\end{tabular}}
\end{center}
\end{table}

\begin{table}
\caption{Raw values used for computing the vertical ionization energies (IEs) for the conformation I of the H$_{2}$O$_{2}$ dimer as determined using the EOMIP-CCSD/aug-cc-pCVnZ (n = D and T) approach with all electrons correlated. The values are given in hartrees.}
\begin{center}
\scalebox{1.0}{
\begin{tabular}{ccc}
\hline\noalign{\smallskip}
\bf{State} &\bf{E$_{ACVDZ}$} &  \bf{E$_{ACVTZ}$}  \\
Ground 		&-302.63804053463946			&-302.94713544259230			\\
1			&-302.22175269674989			&-302.52119441909537			\\
2			&-302.21939875034911			&-302.51866529864412			\\
3			&-302.19444006723148			&-302.49445075323973			\\
4			&-302.15364025361453			&-302.45418774973064			\\
5			&-302.07442277801289			&-302.37701196294273 			\\
6			&-302.07360630668597			&-302.37588187905538			\\
7			&-302.02794611644100			&-302.33065167697214			\\
8			&-301.97410622257871			&-302.27754707230395			\\
9			&-301.95617508209722			&-302.26117613615685			\\
10			&-301.95244859277159			&-302.25725839560215			\\		
\noalign{\smallskip}\hline
\end{tabular}}
\end{center}
\end{table}

\begin{table}
\caption{Raw values used for computing the vertical ionization energies (IEs) for the conformation I of the H$_{2}$O$_{2}$ dimer as determined using the frozen-core EOMIP-CCSD/aug-cc-pCVnZ (n = D and T) approaches. The values are given in hartrees.}
\begin{center}
\scalebox{1.0}{
\begin{tabular}{ccc}
\hline\noalign{\smallskip}
\bf{State} &\bf{E$_{ACVDZ}^{FC}$} &  \bf{E$_{ACVTZ}^{FC}$}    \\
Ground 		&-302.48552675666889			&-302.73320751466423			\\
1			&-302.06954487544289			&-302.30849887368726			\\
2			&-302.06719026596232			&-302.30595513988669			\\
3			&-302.04222199749853			&-302.28168963630526			\\
4			&-302.00141506555798			&-302.24134018151915			\\
5			&-301.92214817790625			&-302.16399114164909			\\
6			&-301.92134406902471			&-302.16288265773164			\\
7			&-301.87567765680927			&-302.11758700672789			\\
8			&-301.82182393270364			&-302.06439108204927			\\
9			&-301.80388838683876			&-302.04806298073692			\\
10			&-301.80017475190203			&-302.04415162805776			\\	
\noalign{\smallskip}\hline
\end{tabular}}
\end{center}
\end{table}

\begin{table}
\caption{Cartesian coordinates of the conformation I of the H$_{2}$O$_{2}$ dimer as optimized at the CCSD(T)/aug-cc-pVTZ level of theory in the gas-phase. Values are given in \AA}
\begin{center}
\begin{tabular}{cccc}
\hline\noalign{\smallskip}
Atom&              X     & Y & Z    \\ 
\noalign{\smallskip}\hline
 O   &       1.4699449294   &    0.7535129510    &   0.0143346538\\
 O   &       1.3567781200   &   -0.7025695461    &   0.1139808231\\
 O   &      -1.3588137486   &    0.7016535604    &  -0.1161263356\\
 O   &      -1.4714028534   &   -0.7541269046    &  -0.0101337673\\
 H   &       1.7934521680   &   -0.9629203001    &  -0.7085773199\\
 H   &       0.5283701706   &    0.9756140302    &  -0.1093572143\\
 H   &      -1.7893383286   &    0.9650818076    &   0.7087114945\\
 H   &      -0.5289904574   &   -0.9762455983    &   0.1071676657\\
\noalign{\smallskip}\hline
\end{tabular}
\end{center}
\end{table}

\begin{table}
\caption{Cartesian coordinates of the cation of conformation I of the H$_{2}$O$_{2}$ dimer as optimized at the CCSD(T)/aug-cc-pVTZ level of theory in the gas-phase. Values are given in \AA}
\begin{center}
\begin{tabular}{cccc}
\hline\noalign{\smallskip}
Atom&              X     & Y & Z    \\ 
\noalign{\smallskip}\hline
O &    1.5987248426&    0.5399307034&    0.2968528134\\
O &    0.9287143627&   -0.4053180257&   -0.5857365969\\
O &   -1.8384171063&    0.5413772542&    0.1695453294\\
O &   -1.2471108146&   -0.6013675767&    0.4649601731\\
H &    1.4830257329&   -1.2064325944&   -0.5119657702\\
H &    1.9259912732&    1.1836566506&   -0.3580137231\\
H &   -2.7217717429&    0.4736081464&    0.5987514777\\
H &   -0.1291565475&   -0.5254545579&   -0.0743937035\\
\noalign{\smallskip}\hline
\end{tabular}
\end{center}
\end{table}

%%%%%%%%%%%%%%Conformation 2

\begin{table}
\caption{Vertical ionization energies (IEs) for the conformation II of the H$_{2}$O$_{2}$ dimer as determined using the frozen-core EOMIP-CCSD/aug-cc-pVnZ (n = D, T, and Q) approaches along with CBS limit extrapolations. All the values are given in eV.} \label{table2}
\begin{center}
\scalebox{1.0}{
\begin{tabular}{cccccc}
\hline\noalign{\smallskip}
\bf{IE} &\bf{E$\mathrm{_{AVDZ}}$} &  \bf{E$\mathrm{_{AVTZ}}$} & \bf{E$\mathrm{_{AVQZ}}$} & \bf{E$\mathrm{_{CBS[DT]}}$} & \bf{E$\mathrm{_{CBS[TQ]}}$}  \\
1	&11.26&11.50&11.59&11.58&11.64\\
2	&11.52&11.75&11.84&11.83&11.89\\
3	&12.09&12.30&12.39&12.38&12.44\\
4	&12.88&13.10&13.19&13.18&13.24\\
5	&15.32&15.47&15.55&15.53&15.60\\
6	&15.43&15.60&15.68&15.66&15.72\\
7	&16.44&16.60&16.68&16.66&16.73\\
8	&18.12&18.26&18.34&18.31&18.38\\
9	&18.60&18.70&18.77&18.74&18.81\\
10	&18.62&18.72&18.79&18.75&18.83\\
\noalign{\smallskip}\hline
\end{tabular}}
\end{center}
\end{table}

\begin{table}
\caption{Core correlation effects for the vertical ionization energies (IEs) for the conformation II of the H$_{2}$O$_{2}$ dimer as determined using EOMIP-CCSD/aug-cc-pCVnZ (n = D and T) approaches. The values are given in eV.}
\label{table3}
\begin{center}
\scalebox{1.0}{
\begin{tabular}{ccccc}
\hline\noalign{\smallskip}
\bf{IE} & \bf{E$\mathrm{_{ACVDZ}^{FC}}$} &  \bf{E$\mathrm{_{ACVTZ}^{FC}}$}& \bf{$\mathrm{\Delta_{CV}}$(DZ)} &  \bf{$\mathrm{\Delta_{CV}}$(TZ)} \\
1	&11.27&11.51&0.008&0.03\\
2	&11.53&11.77&0.008&0.03\\
3	&12.10&12.32&0.008&0.03\\
4	&12.89&13.11&0.008&0.03\\
5	&15.33&15.48&0.01&0.02\\
6	&15.44&15.61&0.01&0.03\\
7	&16.45&16.61&0.01&0.02\\
8	&18.14&18.28&0.01&0.02\\
9	&18.61&18.71&0.01&0.02\\
10	&18.63&18.72&0.01&0.02\\
\noalign{\smallskip}\hline
\end{tabular}}
\end{center}
\end{table}

\begin{table}
\caption{Raw values used for computing the vertical ionization energies (IEs) for the conformation II of the H$_{2}$O$_{2}$ dimer as determined using the frozen-core EOMIP-CCSD/aug-cc-pVnZ (n = D, T, and Q) approaches. The values are given in hartrees.}
\begin{center}
\scalebox{1.0}{
\begin{tabular}{cccc}
\hline\noalign{\smallskip}
\bf{State} &\bf{E$_{AVDZ}$} &  \bf{E$_{AVTZ}$} &  \bf{E$_{AVQZ}$}  \\
Ground	&-302.47365389143391	&-302.72126297596384	&-302.79751227420905	\\
1		&-302.05978737469650	&-302.29871784395260	&-302.37157999335875	\\
2		&-302.05043637091580	&-302.28942374335668	&-302.36234774251972	\\
3		&-302.02932388731546	&-302.26911017996667	&-302.34210860547063	\\
4		&-302.00019779498541	&-302.23986247225400	&-302.31291928168287	\\
5		&-301.91074199461502	&-302.15266517428472	&-302.22602050902537	\\
6		&-301.90657336184654	&-302.14810117078059	&-302.22140140048441	\\
7		&-301.86946301393999	&-302.11115799736331	&-302.18445176576006	\\
8		&-301.80766718211373	&-302.05005598470098	&-302.12361851571785	\\
9		&-301.79010887358055	&-302.03404258360331	&-302.10773542872062	\\
10		&-301.78921654999260	&-302.03338535885865	&-302.10708898116366	\\
\noalign{\smallskip}\hline
\end{tabular}}
\end{center}
\end{table}

\begin{table}
\caption{Raw values used for computing the vertical ionization energies (IEs) for the conformation II of the H$_{2}$O$_{2}$ dimer as determined using the EOMIP-CCSD/aug-cc-pCVnZ (n = D and T) approach with all electrons correlated. The values are given in hartrees.}
\begin{center}
\scalebox{1.0}{
\begin{tabular}{ccc}
\hline\noalign{\smallskip}
\bf{State} &\bf{E$_{ACVDZ}$} &  \bf{E$_{ACVTZ}$}  \\
Ground	&-302.63764133814931		&-302.94689827260061				\\
1		&-302.22310944434508		&-302.52258858003910				\\		
2		&-302.21376986282525		&-302.51333684237187				\\
3		&-302.19265103099963		&-302.49310737479607				\\
4		&-302.16353660394793		&-302.46390014107106				\\
5		&-302.07406692277141		&-302.37696752875098				\\
6		&-302.06989350804821		&-302.37237118997018				\\
7		&-302.03272720508238		&-302.33548731713222				\\
8		&-301.97097348863849		&-302.27455003930521				\\
9		&-301.95359849417758		&-302.25860810314509				\\
10		&-301.95272030491833		&-302.25797622716698				\\
\noalign{\smallskip}\hline
\end{tabular}}
\end{center}
\end{table}

\begin{table}
\caption{Raw values used for computing the vertical ionization energies (IEs) for the conformation II of the H$_{2}$O$_{2}$ dimer as determined using the frozen-core EOMIP-CCSD/aug-cc-pCVnZ (n = D and T) approaches. The values are given in hartrees.}
\begin{center}
\scalebox{1.0}{
\begin{tabular}{ccc}
\hline\noalign{\smallskip}
\bf{State} &\bf{E$_{ACVDZ}^{FC}$} &  \bf{E$_{ACVTZ}^{FC}$}    \\
Ground	&-302.48513670087738&-302.73296572855725\\
1		&-302.07091090354851&-302.30988893570731\\
2		&-302.06156615064629&-302.30059897939179\\
3		&-302.04043337138614&-302.28031793276733\\
4		&-302.01132922844255&-302.25108517854841\\
5		&-301.92179348998741&-302.16392530332939\\
6		&-301.91764027358084&-302.15936013974488\\
7		&-301.88047129739442&-302.12242931393672\\
8		&-301.81870099540441&-302.06138253521493\\
9		&-301.80133168629516&-302.04549559665634\\
10		&-301.80044172762422&-302.04485390436173\\
\noalign{\smallskip}\hline
\end{tabular}}
\end{center}
\end{table}


\begin{table}
\caption{Cartesian coordinates of the conformation II of the H$_{2}$O$_{2}$ dimer as optimized at the CCSD(T)/aug-cc-pVTZ level of theory in the gas-phase. Values are given in \AA}
\begin{center}
\begin{tabular}{cccc}
\hline\noalign{\smallskip}
Atom&              X     & Y & Z    \\ 
\noalign{\smallskip}\hline
 O   &       1.4662315045   &    0.7135640696   &   -0.4003652869\\
 O   &       1.3409792674   &   -0.7074718640   &   -0.0795368272\\
 O   &      -1.3387051998   &    0.7072732028   &   -0.0782387294\\
 O   &      -1.4647141838   &   -0.7133123932   &   -0.4012551605\\
 H   &       1.7792343246   &   -0.7318453844   &    0.7815445128\\
 H   &       0.5341419803   &    0.9814835463   &   -0.2991138543\\
 H   &      -0.5325470378   &   -0.9816757937   &   -0.3018812134\\
 H   &      -1.7846206553   &    0.7319846166   &    0.7788465588\\
\noalign{\smallskip}\hline
\end{tabular}
\end{center}
\end{table}

\begin{table}
\caption{Cartesian coordinates of the cation of conformation II of the H$_{2}$O$_{2}$ dimer as optimized at the CCSD(T)/aug-cc-pVTZ level of theory in the gas-phase. Values are given in \AA}
\begin{center}
\begin{tabular}{cccc}
\hline\noalign{\smallskip}
Atom&              X     & Y & Z    \\ 
\noalign{\smallskip}\hline
O &    1.5521844730 &   0.7168264266 &   0.2084115324\\
O &    0.9884427242 &  -0.4927640611 &  -0.3748614002\\
O &   -1.8829732789 &   0.4127779932 &  -0.1326894464\\
O &   -1.2409501514 &  -0.4972992606 &   0.5761134866\\
H &    1.5720460897 &  -1.1962492093 &  -0.0298440728\\
H &    1.8935906660 &   1.1515089611 &  -0.5946249316\\
H &   -0.0943083989 &  -0.5201492898 &   0.0931517296\\
H &   -2.7880321237 &   0.4253484399 &   0.2543431024\\
\noalign{\smallskip}\hline
\end{tabular}
\end{center}
\end{table}

%%%%%%%%%%%%%%Conformation 3

\begin{table}
\caption{Vertical ionization energies (IEs) for the conformation III of the H$_{2}$O$_{2}$ dimer as determined using the frozen-core EOMIP-CCSD/aug-cc-pVnZ (n = D, T, and Q) approaches along with CBS limit extrapolations. All the values are given in eV.} \label{table2}
\begin{center}
\scalebox{1.0}{
\begin{tabular}{cccccc}
\hline\noalign{\smallskip}
\bf{IE} &\bf{E$\mathrm{_{AVDZ}}$} &  \bf{E$\mathrm{_{AVTZ}}$} & \bf{E$\mathrm{_{AVQZ}}$} & \bf{E$\mathrm{_{CBS[DT]}}$} & \bf{E$\mathrm{_{CBS[TQ]}}$}  \\
1&11.42&11.65&11.74&	11.73	&11.80		\\
2&11.51&11.74&11.83&	11.82	&11.88		\\
3&12.23&12.44&12.53&	12.52	&12.58		\\
4&12.49&12.71&12.79&	12.78	&12.85		\\
5&15.25&15.42&15.50&	15.47	&15.54		\\
6&15.46&15.62&15.70&	15.67	&15.74		\\
7&16.79&16.95&17.03&	17.01	&17.08		\\
8&17.75&17.90&17.98&	17.96	&18.02		\\
9&18.52&18.61&18.68&	18.64	&18.72		\\		
10&18.64&18.73&18.80&	18.76	&18.84		\\
\noalign{\smallskip}\hline
\end{tabular}}
\end{center}
\end{table}


\begin{table}
\caption{Core correlation effects for the vertical ionization energies (IEs) for the conformation III of the H$_{2}$O$_{2}$ dimer as determined using EOMIP-CCSD/aug-cc-pCVnZ (n = D and T) approaches. The values are given in eV.}
\label{table3}
\begin{center}
\scalebox{1.0}{
\begin{tabular}{ccccc}
\hline\noalign{\smallskip}
\bf{IE} & \bf{E$\mathrm{_{ACVDZ}^{FC}}$} &  \bf{E$\mathrm{_{ACVTZ}^{FC}}$}& \bf{$\mathrm{\Delta_{CV}}$(DZ)} &  \bf{$\mathrm{\Delta_{CV}}$(TZ)} \\
1	&11.43&	11.67	&0.008	&0.03	\\
2	&11.51&	11.75	&0.008	&0.03	\\
3	&12.24&	12.46	&0.008	&0.03	\\
4	&12.50&	12.72	&0.008	&0.03	\\
5	&15.27&	15.43	&0.01	&0.02	\\
6	&15.48&	15.63	&0.01	&0.02	\\
7	&16.80&	16.96	&0.01	&0.02	\\
8	&17.76&	17.92	&0.01	&0.02	\\	
9	&18.52&	18.62	&0.01	&0.02	\\
10	&18.64&	18.74	&0.01	&0.02	\\
\noalign{\smallskip}\hline
\end{tabular}}
\end{center}
\end{table}

\begin{table}
\caption{Raw values used for computing the vertical ionization energies (IEs) for the conformation III of the H$_{2}$O$_{2}$ dimer as determined using the frozen-core EOMIP-CCSD/aug-cc-pVnZ (n = D, T, and Q) approaches. The values are given in hartrees.}
\begin{center}
\scalebox{1.0}{
\begin{tabular}{cccc}
\hline\noalign{\smallskip}
\bf{State} &\bf{E$_{AVDZ}$} &  \bf{E$_{AVTZ}$} &  \bf{E$_{AVQZ}$}  \\
Ground	&-302.47152500047196&-302.71870126228447&-302.79499630731016\\
1		&-302.05195170347525&-302.29053514160557&-302.36346180601106\\
2		&-302.04872719483774&-302.28733163561770&-302.36030257489256\\
3		&-302.02224139474015&-302.26146270024179&-302.33453401332895\\
4		&-302.01243726119071&-302.25175153301262&-302.32480455353215\\
5		&-301.91093817286122&-302.15221471173669&-302.22555609724242\\
6		&-301.90321478531320&-302.14469798642642&-302.21808781636253\\
7		&-301.85450561406526&-302.09571792381297&-302.16914175756779\\
8		&-301.81920404897539&-302.06073359424522&-302.13427405757415\\
9		&-301.79102703844006&-302.03478150483102&-302.10852060413754\\
10		&-301.78662435094293&-302.03037652217813&-302.10412849995919\\		
\noalign{\smallskip}\hline
\end{tabular}}
\end{center}
\end{table}

\begin{table}
\caption{Raw values used for computing the vertical ionization energies (IEs) for the conformation III of the H$_{2}$O$_{2}$ dimer as determined using the EOMIP-CCSD/aug-cc-pCVnZ (n = D and T) approach with all electrons correlated. The values are given in hartrees.}
\begin{center}
\scalebox{1.0}{
\begin{tabular}{ccc}
\hline\noalign{\smallskip}
\bf{State} &\bf{E$_{ACVDZ}$} &  \bf{E$_{ACVTZ}$}  \\
Ground	&-302.63546396259960&-302.94433384141962\\
1		&-302.21523327118655&-302.51442430685751\\
2		&-302.21202253296417&-302.51125074602896\\
3		&-302.18553524985896&-302.48546865010326\\
4		&-302.17572552848901&-302.47576150236875\\
5		&-302.07421104097369&-302.37648661350215\\
6		&-302.06650857130779&-302.36900035148705\\
7		&-302.01773772107197&-302.32008673758185\\
8		&-301.98243224869213&-302.28517519568391\\
9		&-301.95449656492798&-302.25936685566268\\
10		&-301.95008860567248&-302.25496980549616\\
\noalign{\smallskip}\hline
\end{tabular}}
\end{center}
\end{table}

\begin{table}
\caption{Raw values used for computing the vertical ionization energies (IEs) for the conformation III of the H$_{2}$O$_{2}$ dimer as determined using the frozen-core EOMIP-CCSD/aug-cc-pCVnZ (n = D and T) approaches. The values are given in hartrees.}
\begin{center}
\scalebox{1.0}{
\begin{tabular}{ccc}
\hline\noalign{\smallskip}
\bf{State} &\bf{E$_{ACVDZ}^{FC}$} &  \bf{E$_{ACVTZ}^{FC}$}    \\
Ground	&-302.48301771826010&-302.73043763145205		\\
1		&-302.06309064808607&-302.30174987467666		\\
2		&-302.05987431963888&-302.29854015993646		\\	
3		&-302.03337918983738&-302.27270792977959		\\
4		&-302.02356725669779&-302.26299264886768		\\	
5		&-301.92200591173156&-302.16350016695526		\\
6		&-301.91429999893245&-302.15600449816543		\\
7		&-301.86553601525577&-302.10702753282555		\\
8		&-301.83022422973124&-302.07205668402850		\\
9		&-301.80227686185276&-302.04628767109335		\\
10		&-301.79786824348139&-302.04188178799325		\\
\noalign{\smallskip}\hline
\end{tabular}}
\end{center}
\end{table}

\begin{table}
\caption{Cartesian coordinates of the conformation III of the H$_{2}$O$_{2}$ dimer as optimized at the CCSD(T)/aug-cc-pVTZ level of theory in the gas-phase. Values are given in \AA}
\begin{center}
\begin{tabular}{cccc}
\hline\noalign{\smallskip}
Atom&              X     & Y & Z    \\ 
\noalign{\smallskip}\hline
 O    &     -1.5002722405    &   0.1078974676    &  -0.5674586875\\
 O    &     -1.0570708835    &  -0.5079019003    &   0.6844094267\\
 O    &      1.6494195142    &  -0.7299054845    &  -0.3410684346\\
 O    &      1.4657891989    &   0.5605230353    &   0.3178358449\\
 H    &     -0.3523127855    &   0.1204439466    &   0.9257218463\\
 H    &     -2.3848413206    &   0.3965600778    &  -0.3063962073\\
 H    &      1.4295558755    &   1.1431522174    &  -0.4537898177\\
 H    &      0.7497326414    &  -1.0907693600    &  -0.2592539708\\
\noalign{\smallskip}\hline
\end{tabular}
\end{center}
\end{table}

\begin{table}
\caption{Cartesian coordinates of the cation of conformation III of the H$_{2}$O$_{2}$ dimer as optimized at the CCSD(T)/aug-cc-pVTZ level of theory in the gas-phase. Values are given in \AA}
\begin{center}
\begin{tabular}{cccc}
\hline\noalign{\smallskip}
Atom&              X     & Y & Z    \\ 
\noalign{\smallskip}\hline
O &   -1.9228081755&   -0.1001022707&   -0.1951899355\\
O &   -1.1638725240&    0.6544947671&    0.5779345911\\
O &    1.4170670512&   -0.9621654132&    0.2025092712\\
O &    1.0638283381&    0.3475950526&   -0.3275917367\\
H &   -0.0129764166&    0.5198934529&    0.1178252017\\
H &   -2.8285979673&    0.0112714485&    0.1737952275\\
H &    1.7387353610&    0.9340267716&    0.0663301375\\
H &    1.7086243332&   -1.4050138088&   -0.6156127567\\
\noalign{\smallskip}\hline
\end{tabular}
\end{center}
\end{table}

%%%%%%%%%%%%%%Conformation 5

\begin{table}
\caption{Vertical ionization energies (IEs) for the conformation V of the H$_{2}$O$_{2}$ dimer as determined using the frozen-core EOMIP-CCSD/aug-cc-pVnZ (n = D, T, and Q) approaches along with CBS limit extrapolations. All the values are given in eV.} \label{table2}
\begin{center}
\scalebox{1.0}{
\begin{tabular}{cccccc}
\hline\noalign{\smallskip}
\bf{IE} &\bf{E$\mathrm{_{AVDZ}}$} &  \bf{E$\mathrm{_{AVTZ}}$} & \bf{E$\mathrm{_{AVQZ}}$} & \bf{E$\mathrm{_{CBS[DT]}}$} & \bf{E$\mathrm{_{CBS[TQ]}}$}  \\
1&11.18&11.41&11.50&11.49&11.55	\\
2&11.45&11.69&11.78&11.77&11.83	\\
3&12.35&12.56&12.65&12.63&12.70\\
4&12.50&12.71&12.80&12.79&12.85\\
5&15.06&15.22&15.30&15.28&15.35\\
6&15.48&15.64&15.72&15.69&15.76\\
7&16.90&17.06&17.13&17.11&17.18\\
8&17.65&17.81&17.88&17.86&17.92\\
9&18.35&18.43&18.50&18.46&18.54\\
10&18.65&18.75&18.81&18.78&18.85\\
\noalign{\smallskip}\hline
\end{tabular}}
\end{center}
\end{table}


\begin{table}
\caption{Core correlation effects for the vertical ionization energies (IEs) for the conformation V of the H$_{2}$O$_{2}$ dimer as determined using EOMIP-CCSD/aug-cc-pCVnZ (n = D and T) approaches. The values are given in eV.}
\label{table3}
\begin{center}
\scalebox{1.0}{
\begin{tabular}{ccccc}
\hline\noalign{\smallskip}
\bf{IE} & \bf{E$\mathrm{_{ACVDZ}^{FC}}$} &  \bf{E$\mathrm{_{ACVTZ}^{FC}}$}& \bf{$\mathrm{\Delta_{CV}}$(DZ)} &  \bf{$\mathrm{\Delta_{CV}}$(TZ)} \\
1&11.18&11.42&0.008&0.03\\
2&11.46&11.70&0.008&0.03\\
3&12.36&12.57&0.008&0.03\\
4&12.51&12.73&0.008&0.03\\
5&15.07&15.24&0.01&0.03\\
6&15.49&15.65&0.01&0.02\\
7&16.91&17.07&0.01&0.02\\
8&17.66&17.82&0.01&0.02\\
9&18.35&18.44&0.01&0.02\\
10&18.66&18.75&0.01&0.02\\
\noalign{\smallskip}\hline
\end{tabular}}
\end{center}
\end{table}

\begin{table}
\caption{Raw values used for computing the vertical ionization energies (IEs) for the conformation V of the H$_{2}$O$_{2}$ dimer as determined using the frozen-core EOMIP-CCSD/aug-cc-pVnZ (n = D, T, and Q) approaches. The values are given in hartrees.}
\begin{center}
\scalebox{1.0}{
\begin{tabular}{cccc}
\hline\noalign{\smallskip}
\bf{State} &\bf{E$_{AVDZ}$} &  \bf{E$_{AVTZ}$} &  \bf{E$_{AVQZ}$}  \\
Ground	&-302.47050554005915&-302.71800654470354&-302.79435925469670\\
1		&-302.05983067447022&-302.29872460148630&-302.37171941263119\\
2		&-302.04962761010921&-302.28856720091733&-302.36158410631731\\
3		&-302.01676668424841&-302.25647389825218&-302.32963068362818\\
4		&-302.01098233214617&-302.25077783455885&-302.32395485499029\\
5		&-301.91702417456401&-302.15858117265805&-302.23196717500434\\
6		&-301.90154789457944&-302.14338148616667&-302.21684537982446\\
7		&-301.84956565985226&-302.09116291805861&-302.16467820838568\\
8		&-301.82187327446422&-302.06366979370273&-302.13728745108716\\
9		&-301.79629085747547&-302.04065883851393&-302.11447126167457\\
10		&-301.78497533237191&-302.02915112442213&-302.10299688585133\\
\noalign{\smallskip}\hline
\end{tabular}}
\end{center}
\end{table}


\begin{table}
\caption{Raw values used for computing the vertical ionization energies (IEs) for the conformation V of the H$_{2}$O$_{2}$ dimer as determined using the EOMIP-CCSD/aug-cc-pCVnZ (n = D and T) approach with all electrons correlated. The values are given in hartrees.}
\begin{center}
\scalebox{1.0}{
\begin{tabular}{ccc}
\hline\noalign{\smallskip}
\bf{State} &\bf{E$_{ACVDZ}$} &  \bf{E$_{ACVTZ}$}  \\
Ground	&-302.63441084213508&-302.94366408593584\\
1		&-302.22308036106097&-302.52263303211816\\
2		&-302.21288412552275&-302.51249635739265\\
3		&-302.18001764182748&-302.48051732663896\\
4		&-302.17424751114464&-302.47484274519479\\
5		&-302.08026013378242&-302.38286034401699\\
6		&-302.06480045726795&-302.36771115319914\\
7		&-302.01275719269432&-302.31556520437641\\
8		&-301.98506071245339&-302.28813311065949\\
9		&-301.95972902867868&-302.26528368713400\\
10		&-301.94841179913237&-302.25377821152392\\
\noalign{\smallskip}\hline
\end{tabular}}
\end{center}
\end{table}

\begin{table}
\caption{Raw values used for computing the vertical ionization energies (IEs) for the conformation V of the H$_{2}$O$_{2}$ dimer as determined using the frozen-core EOMIP-CCSD/aug-cc-pCVnZ (n = D and T) approaches. The values are given in hartrees.}
\begin{center}
\scalebox{1.0}{
\begin{tabular}{ccc}
\hline\noalign{\smallskip}
\bf{State} &\bf{E$_{ACVDZ}^{FC}$} &  \bf{E$_{ACVTZ}^{FC}$}    \\
Ground	&-302.48198599564341&-302.72976513296965\\
1		&-302.07095738732852&-302.30994964326260\\
2		&-302.06076065126365&-302.29980121430509\\
3		&-302.02787816607872&-302.26773670887491\\
4		&-302.02210516578066&-302.26204723352089\\
5		&-301.92808185643219&-302.16988769658752\\
6		&-301.91261379998599&-302.15470771045625\\
7		&-301.86057777410991&-302.10249441375441\\
8		&-301.83287301746395&-302.07500504335775\\
9		&-301.80752401904533&-302.05218985243755\\
10		&-301.79620851675622&-302.04068263715868\\
\noalign{\smallskip}\hline
\end{tabular}}
\end{center}
\end{table}

\begin{table}
\caption{Cartesian coordinates of the conformation V of the H$_{2}$O$_{2}$ dimer as optimized at the CCSD(T)/aug-cc-pVTZ level of theory in the gas-phase. Values are given in \AA}
\begin{center}
\begin{tabular}{cccc}
\hline\noalign{\smallskip}
Atom&              X     & Y & Z    \\ 
\noalign{\smallskip}\hline
 O     &     1.9305662881   &    0.3711746603   &   -0.4802760376\\
 O     &     1.0074752020   &   -0.1583987755   &    0.5192123701\\
 O     &    -1.5852191183   &    0.9188031698   &    0.0049163471\\
 O     &    -1.6043979518   &   -0.4896840245   &   -0.3892527536\\
 H     &     0.4259577730   &   -0.7013365200   &   -0.0395302037\\
 H     &     2.7420042638   &   -0.0813674263   &   -0.2134750559\\
 H     &    -2.2407031319   &   -0.8345585416   &    0.2514875865\\
 H     &    -0.6756833249   &    0.9753674578   &    0.3469177471\\
\noalign{\smallskip}\hline
\end{tabular}
\end{center}
\end{table}

\begin{table}
\caption{Cartesian coordinates of the cation of conformation V of the H$_{2}$O$_{2}$ dimer as optimized at the CCSD(T)/aug-cc-pVTZ level of theory in the gas-phase. Values are given in \AA}
\begin{center}
\begin{tabular}{cccc}
\hline\noalign{\smallskip}
Atom&              X     & Y & Z    \\ 
\noalign{\smallskip}\hline
O &    1.4659238624&    0.0938554948&   -0.7822871497\\
O &    1.0515618231&   -0.1057009522&    0.5991175091\\
O &   -1.2994660468&    0.4640120846&    0.4962492739\\
O &   -1.8214412873&   -0.2715125033&   -0.4686444048\\
H &    1.2759466773&   -1.0417230262&    0.7638600031\\
H &    2.1930866787&    0.7302327331&   -0.6526269410\\
H &   -2.7611326951&    0.0184335408&   -0.5114415258\\
H &   -0.1044790123&    0.1124026285&    0.5557732352\\
\noalign{\smallskip}\hline
\end{tabular}
\end{center}
\end{table}

%%%%%%%%%%%%%%Conformation 4 (mirror image of #3)

\begin{table}
\caption{Cartesian coordinates of the conformation IV of the H$_{2}$O$_{2}$ dimer as optimized at the CCSD(T)/aug-cc-pVTZ level of theory in the gas-phase. Values are given in \AA}
\begin{center}
\begin{tabular}{cccc}
\hline\noalign{\smallskip}
Atom&              X     & Y & Z    \\ 
\noalign{\smallskip}\hline
 O    &     -1.4657245878   &    0.5605462507   &    0.3178316621\\
 O    &     -1.6493839791   &   -0.7299187751   &   -0.3409863473\\
 O    &      1.0571171482   &   -0.5078900133   &    0.6844844283\\
 O    &      1.5001431852   &    0.1077062121   &   -0.5675563614\\
 H    &     -0.7496845341   &   -1.0907377192   &   -0.2590964349\\
 H    &     -1.4294059708   &    1.1430978680   &   -0.4538523816\\
 H    &      2.3846094947   &    0.3967431639   &   -0.3065524428\\
 H    &      0.3523292437   &    0.1204530130   &    0.9257278777\\
\noalign{\smallskip}\hline
\end{tabular}
\end{center}
\end{table}

%%%%%%%%%%%%%%Conformation 6 (mirror image of #5)

\begin{table}
\caption{Cartesian coordinates of the conformation VI of the H$_{2}$O$_{2}$ dimer as optimized at the CCSD(T)/aug-cc-pVTZ level of theory in the gas-phase. Values are given in \AA}
\begin{center}
\begin{tabular}{cccc}
\hline\noalign{\smallskip}
Atom&              X     & Y & Z    \\ 
\noalign{\smallskip}\hline
 O    &      1.6043971631    &  -0.4896835960   &   -0.3892534626\\
 O    &      1.5852179937    &   0.9188034407   &    0.0049162319\\
 O    &     -1.0074755477    &  -0.1583998782   &    0.5192137094\\
 O    &     -1.9305647704    &   0.3711751810   &   -0.4802755933\\
 H    &      0.6756824992    &   0.9753670486   &    0.3469185418\\
 H    &      2.2407033401    &  -0.8345580165   &    0.2514859442\\
 H    &     -2.7420033088    &  -0.0813671313   &   -0.2134766953\\
 H    &     -0.4259573692    &  -0.7013370484   &   -0.0395286761\\
\noalign{\smallskip}\hline
\end{tabular}
\end{center}
\end{table}

%%%%%%%%%%%%%%H2O2 monomer

\begin{table}
\caption{Vertical ionization energies (IEs) for the conformation I of the H$_{2}$O$_{2}$ dimer as determined using the frozen-core EOMIP-CCSD/aug-cc-pVnZ (n = D, T, and Q) approaches along with CBS limit extrapolations. All the values are given in eV.} \label{table2}
\begin{center}
\scalebox{1.0}{
\begin{tabular}{cccccc}
\hline\noalign{\smallskip}
\bf{IE} &\bf{E$\mathrm{_{AVDZ}}$} &  \bf{E$\mathrm{_{AVTZ}}$} & \bf{E$\mathrm{_{AVQZ}}$} & \bf{E$\mathrm{_{CBS[DT]}}$} & \bf{E$\mathrm{_{CBS[TQ]}}$}  \\
1&11.31&11.54&11.63&11.62&11.68	\\
2&12.37&12.58&12.66&12.65&	12.71\\
3&15.23&15.38&15.46&15.44&15.51	\\
4&17.25&17.40&17.48&17.46&17.52	\\
5&18.47&18.55&18.62&18.58&18.65	\\
6&20.65&21.37&21.56&21.62&21.68	\\
7&22.30&23.02&23.22&23.27&23.33	\\
8&23.13&23.78&23.96&24.01&24.07	\\
9&23.64&24.28&24.46&24.51&24.57	\\	
10&25.68&26.32&26.50&26.54&26.61	\\
\noalign{\smallskip}\hline
\end{tabular}}
\end{center}
\end{table}

\begin{table}
\caption{Core correlation effects for the vertical ionization energies (IEs) of the H$_{2}$O$_{2}$ molecule as determined using EOMIP-CCSD/aug-cc-pCVnZ (n = D and T) approaches. The values are given in eV.}
\label{table3}
\begin{center}
\scalebox{1.0}{
\begin{tabular}{ccccc}
\hline\noalign{\smallskip}
\bf{IE} & \bf{E$\mathrm{_{ACVDZ}^{FC}}$} &  \bf{E$\mathrm{_{ACVTZ}^{FC}}$}& \bf{$\mathrm{\Delta_{CV}}$(DZ)} &  \bf{$\mathrm{\Delta_{CV}}$(TZ)} \\
1&11.32&11.55&0.008&0.03	\\
2&12.38&12.59&0.007&0.03	\\
3&15.24&15.40&0.006&0.02	\\
4&17.26&17.41&0.006&0.02	\\
5&18.48&18.55&0.01&0.02	\\
6&20.68&21.40&0.07&0.15	\\	
7&22.32&23.06&0.07&0.15	\\
8&23.16&23.82&0.07&0.15	\\
9&23.67&24.31&0.07&0.14	\\
10&25.71&26.35&0.07&0.14	\\
\noalign{\smallskip}\hline
\end{tabular}}
\end{center}
\end{table}

\begin{table}
\caption{Raw values used for computing the vertical ionization energies (IEs) of the H$_{2}$O$_{2}$ molecule as determined using the frozen-core EOMIP-CCSD/aug-cc-pVnZ (n = D, T, and Q) approaches. The values are given in hartrees.}
\begin{center}
\scalebox{1.0}{
\begin{tabular}{cccc}
\hline\noalign{\smallskip}
\bf{State} &\bf{E$_{AVDZ}$} &  \bf{E$_{AVTZ}$} &  \bf{E$_{AVQZ}$}  \\
Ground		&-151.22990065454110&-151.35396532913879&-151.39234773807414\\
1			&-150.81427626603733&-150.92998110274183&-150.96509367937642\\
2			&-150.77525446746421&-150.89181263130180&-150.92707779808958\\
3			&-150.67010992906970&-150.78860808153848&-150.82413584425242\\
4			&-150.59593700740768&-150.71446686021557&-150.75015076997138\\
5			&-150.55106128178292&-150.67232466334264&-150.70826357540523\\
6			&-150.47100614774018&-150.56872790359060&-150.59991668650173\\
7			&-150.41050568381709&-150.50800156036522&-150.53906537743592\\
8			&-150.37978990261621&-150.48008274793415&-150.51172310906190\\
9			&-150.36131313523722&-150.46175012009999&-150.49345427003499\\
10			&-150.28628417172590&-150.38684511722749&-150.41842681291379\\
\noalign{\smallskip}\hline
\end{tabular}}
\end{center}
\end{table}

\begin{table}
\caption{Raw values used for computing the vertical ionization energies (IEs) of the H$_{2}$O$_{2}$ molecule as determined using the EOMIP-CCSD/aug-cc-pCVnZ (n = D and T) approach with all electrons correlated. The values are given in hartrees.}
\begin{center}
\scalebox{1.0}{
\begin{tabular}{ccc}
\hline\noalign{\smallskip}
\bf{State} &\bf{E$_{ACVDZ}$} &  \bf{E$_{ACVTZ}$}  \\
Ground 		&-151.31174332874266&-151.46685486938182\\
1			&-150.89548707751828&-151.04115782124774\\	
2			&-150.85646627420334&-151.00311964130785\\
3			&-150.75130171950858&-150.90016318892401\\
4			&-150.67706180890505&-150.82615825132024\\	
5			&-150.63245170417144&-150.78421065677850\\
6			&-150.54928181877105&-150.67472710653055\\
7			&-150.48887562670851&-150.61405682843076\\
8			&-150.45796331356863&-150.58628250299265\\
9			&-150.43954063175434&-150.56809219672471\\
10			&-150.36461499819089&-150.49330011197961\\
\noalign{\smallskip}\hline
\end{tabular}}
\end{center}
\end{table}

\begin{table}
\caption{Raw values used for computing the vertical ionization energies (IEs) of the H$_{2}$O$_{2}$ molecule as determined using the frozen-core EOMIP-CCSD/aug-cc-pCVnZ (n = D and T) approaches. The values are given in hartrees.}
\begin{center}
\scalebox{1.0}{
\begin{tabular}{ccc}
\hline\noalign{\smallskip}
\bf{State} &\bf{E$_{ACVDZ}^{FC}$} &  \bf{E$_{ACVTZ}^{FC}$}    \\
Ground 		&-151.23561514802498&-151.35994489505543\\
1			&-150.81964736768444&-150.93542709029472\\
2			&-150.78060898743624&-150.89729398356133\\
3			&-150.67540668445218&-150.79414159149388\\
4			&-150.60116132858252&-150.72001119081645\\
5			&-150.55653302569664&-150.67808655544260\\
6			&-150.47570433450588&-150.57335160438481\\
7			&-150.41525668353646&-150.51263896649149\\
8			&-150.38437894274313&-150.48473405952288\\
9			&-150.36591234849251&-150.46643251168007\\
10			&-150.29093538432255&-150.39156430582261\\
\noalign{\smallskip}\hline
\end{tabular}}
\end{center}
\end{table}

\begin{table}
\caption{Cartesian coordinates of the H$_{2}$O$_{2}$ molecule as optimized at the CCSD(T)/aug-cc-pVTZ level of theory in the gas-phase. Values are given in \AA}
\begin{center}
\begin{tabular}{cccc}
\hline\noalign{\smallskip}
Atom&              X     & Y & Z    \\ 
\noalign{\smallskip}\hline
 O     &    -0.7220653092    &   0.1100444099   &   -0.2657911363\\
 O     &     0.7221279340    &  -0.1102225953   &   -0.2655383223\\
 H     &    -1.0047137280    &  -0.6459976584   &    0.2657586513\\
 H     &     1.0046511032    &   0.6461758438   &    0.2655708074\\
\noalign{\smallskip}\hline
\end{tabular}
\end{center}
\end{table}

%%%%%%%Dimer 1

\begin{table}
\caption{Vertical ionization potentials (IPs) for the conformation I of the H$_{2}$CO$\cdots$HNO dimer as computed using the frozen-core EOMIP-CCSD/aug-cc-pVnZ (n = D, T, and Q) approaches along with CBS limit extrapolations. All the values are given in eV.} \label{table2}
\begin{center}
\scalebox{1.0}{
\begin{tabular}{cccccc}
\hline\noalign{\smallskip}
\bf{IP} &\bf{E$\mathrm{_{AVDZ}}$} &  \bf{E$\mathrm{_{AVTZ}}$} & \bf{E$\mathrm{_{AVQZ}}$} & \bf{E$\mathrm{_{CBS[DT]}}$} & \bf{E$\mathrm{_{CBS[TQ]}}$}  \\
1&	9.63	&	9.88 &	9.96	&	9.97	&	10.01	\\
2&	11.02&	11.25 &	11.33 &	11.33&	11.37	\\
3&	14.71&	14.85&	14.91 &	14.90 &	14.95	\\
4&	15.30&	15.52&	15.60&	15.60&	15.65	\\
5&	16.09&	16.20&	16.26&	16.24&	16.30	\\
6&	16.21&	16.41&	16.49 &	16.49&	16.53	\\
7&	16.26&	16.79&	16.95&	16.98&	17.04	\\
8&	17.35&	17.51&	17.58&	17.57&	17.61	\\
9&	18.13 &	18.29&	18.36&	18.35 &	18.40	\\
10&	18.33 &	18.92 &	19.07 &	19.13 &	19.16	\\
11&	19.71 &	20.32 &	20.47 &	20.53 &	20.56	\\
12 &	20.11&	20.67 &	20.82 &	20.87&	20.91	\\
\noalign{\smallskip}\hline
\end{tabular}}
\end{center}
\end{table}


\begin{table}
\caption{Core correlation effects for the vertical ionization potentials (IPs) for the conformation I of the H$_{2}$CO$\cdots$HNO dimer determined using EOMIP-CCSD/aug-cc-pCVnZ (n = D and T) approaches. The values are given in eV.}
\label{table3}
\begin{center}
\scalebox{1.0}{
\begin{tabular}{ccccc}
\hline\noalign{\smallskip}
\bf{IP} & \bf{E$\mathrm{_{ACVDZ}^{FC}}$} &  \bf{E$\mathrm{_{ACVTZ}^{FC}}$}& \bf{$\mathrm{\Delta_{CV}}$(DZ)} &  \bf{$\mathrm{\Delta_{CV}}$(TZ)} \\
1&	9.64 &	9.90	&	0.007	&	0.03	\\
2&	11.03 &	11.26&	0.006	&	0.02 \\
3&	14.72 &	14.86 &	0.007	&	0.02 \\
4&	15.32 &	15.54 &	0.01		&	0.03 \\
5&	16.10 &	16.21 &	0.01		&	0.02 \\
6&	16.24 &	16.43 &	0.04		&	0.03 \\
7&	16.27 &	16.82 &	0.03		&	0.14 \\
8&	17.35 &	17.52 &	0.01		&	0.02 \\
9&	18.14 &	18.30 &	0.01		&	0.03 \\
10&	18.35 &	18.95 &	0.05		&	0.12 \\
11&	19.73 &	20.34 &	0.05		&	0.12 \\
12&	20.14 &	20.70 &	0.05		&	0.11 \\	
\noalign{\smallskip}\hline
\end{tabular}}
\end{center}
\end{table}

\begin{table}
\caption{Raw values used for computing the vertical ionization potentials (IPs) for the conformation I of the H$_{2}$CO$\cdots$HNO dimer as determined using the frozen-core EOMIP-CCSD/aug-cc-pVnZ (n = D, T, and Q) approaches. The values are given in hartrees.}
\begin{center}
\scalebox{0.64}{
\begin{tabular}{cccc}
\hline\noalign{\smallskip}
\bf{State \#, Symmetry} &\bf{E$_{AVDZ}$} &  \bf{E$_{AVTZ}$} &  \bf{E$_{AVQZ}$}  \\
Ground, A' & -244.42862965110479 & -244.62126505113588 & 	-244.68074053572940	 \\
1, A'& -244.07460754342202 &	-244.25808606585093	&	-244.31462271570251	\\
2, A' & -244.02364218041703 & -244.20777511893658 	&	-244.26443480542756	\\
3, A" & -243.88795349587872  &	 -244.07550252651191 	&	-244.13264458445855	\\
4, A' & -243.86623285027147  &	  -244.05083768515505	&	-244.10728271562562	\\
5, A" & -243.83729933612310 &  -244.02576712074162 	&	-244.08305919344309	\\
6, A' & -243.83112851413065 & 	-244.01811175038131 	&	-244.07474567254329	\\
7, A" & -243.83304527094037  & -244.00424844227055 	&	-244.05798714312601	\\
8, A' & -243.79119283319153 & 	 -243.97777509373677 	&	-244.03487009983013	\\
9, A' & -243.76252378410143 &	 -243.94918855029255	&	-244.00606152338810	\\
10, A" & -243.75519810796433 &	 -243.92599256878756	&	-243.97982024251863	\\
11, A" & -243.70434582765054 &	 -243.87462156707940	&	-243.92836895563389	\\
12, A" & -243.68945621623519 & -243.86150607076999	&	-243.91546560982727	\\
\noalign{\smallskip}\hline
\end{tabular}}
\end{center}
\end{table}


\begin{table}
\caption{Raw values used for computing the vertical ionization potentials (IPs) for the conformation I of the H$_{2}$CO$\cdots$HNO dimer as determined using the EOMIP-CCSD/aug-cc-pCVnZ (n = D and T) approach with all electrons correlated. The values are given in hartrees.}
\begin{center}
\scalebox{1.0}{
\begin{tabular}{ccc}
\hline\noalign{\smallskip}
\bf{State \#} &\bf{E$_{ACVDZ}$} &  \bf{E$_{ACVTZ}$}  \\
Ground&  -244.58940215650310 & 	-244.83742278828169	\\
1 &		-244.23477134540991 &	-244.47266997762230 		\\
2 &		-244.18389609934667 &	 -244.42264976827980 	\\
3 &		-244.04820155553764 &	 -244.29048665539560 		\\
4 & 	-244.02618442720200 &	 -244.26535507278751  	\\
5 &	-243.99770467142946 &	 -244.24082796346133 	\\
6 &	-243.99111959800189 &	-244.23281526047657 	\\
7 &	 -243.99041049939481 &	-244.21424292555858	\\
8 &	-243.95141847474380 &	 -244.19282802522974 	\\
9 &	-243.92263544008338 &	-244.16404259965009 	\\
10 &	-243.91301800757020 &	-244.13683549570786 	\\
11 &	-243.86233304137272 &	-244.08558333733566	\\
12 &	-243.84749732644457 &	-244.07269692209962 	\\
\noalign{\smallskip}\hline
\end{tabular}}
\end{center}
\end{table}

\begin{table}
\caption{Raw values used for computing the vertical ionization potentials (IPs) for the conformation I of the H$_{2}$CO$\cdots$HNO dimer as determined using the frozen-core EOMIP-CCSD/aug-cc-pCVnZ (n = D and T) approaches. The values are given in hartrees.}
\begin{center}
\scalebox{1.0}{
\begin{tabular}{ccc}
\hline\noalign{\smallskip}
\bf{State \#} &\bf{E$_{ACVDZ}^{FC}$} &  \bf{E$_{ACVTZ}^{FC}$}    \\
Ground&	-244.43819098711705&	-244.63002165101736	\\
1	&	-244.08381224405554 &	-244.26638032942739	\\
2	&	-244.03290291538198 &	-244.21616002467499	\\
3	&	-243.89723804956205 &	 -244.08401997572912	\\
4	&	-243.87534146562493 &	-244.05913053155945	\\
5	&	-243.84668291931962 &	-244.03431283724802	\\
6	&	-243.84014763732895  &	-244.02641243533026	\\
7	&	-243.84149610191679 &	 -244.01191716630450 	\\
8	&	-243.80045641167757 &	-243.98628950860754	\\
9	&	-243.77171132620171 &	-243.95760231142648 	\\
10	&	-243.76380568473635  &	-243.93381296410840 	\\
11 	&	-243.71303380737686&	-243.88246781344566 	\\
12	&	-243.69818271612763  &	-243.86944667031514 	\\
\noalign{\smallskip}\hline
\end{tabular}}
\end{center}
\end{table}

%%%%%%%Dimer 2

\begin{table}
\caption{Vertical ionization potentials (IPs) for the conformation II of the H$_{2}$CO$\cdots$HNO dimer as computed using the frozen-core EOMIP-CCSD/aug-cc-pVnZ (n = D, T, and Q) approaches along with CBS limit extrapolations. All the values are given in eV.} \label{table2}
\begin{center}
\scalebox{1.0}{
\begin{tabular}{cccccc}
\hline\noalign{\smallskip}
\bf{IP} &\bf{E$\mathrm{_{AVDZ}}$} &  \bf{E$\mathrm{_{AVTZ}}$} & \bf{E$\mathrm{_{AVQZ}}$} & \bf{E$\mathrm{_{CBS[DT]}}$} & \bf{E$\mathrm{_{CBS[TQ]}}$}  \\
1&	9.76	&	10.01 &	10.09&	10.10&	10.14	\\
2&	10.97&	11.20 &	11.27 &	11.28&	11.32	\\
3&	14.70&	14.83&	14.90 &	14.88 &	14.93	\\
4&	15.44&	15.65&	15.74&	15.73&	15.78	\\
5&	16.23&	16.36&	16.42&	16.41&	16.45	\\
6&	16.26&	16.38&	16.46 &	16.42&	16.50	\\
7&	16.29&	16.89&	17.04&	17.09&	17.13	\\
8&	17.49&	17.65&	17.71&	17.71&	17.75	\\
9&	18.08 &	18.24&	18.31&	18.29 &	18.35	\\
10&	18.11 &	18.70 &	18.86 &	19.91 &	19.95	\\
11&	19.40 &	20.00 &	20.16 &	20.22 &	20.26	\\
12 &	20.15&	20.70 &	20.86 &	20.90&	20.94	\\
\noalign{\smallskip}\hline
\end{tabular}}
\end{center}
\end{table}


\begin{table}
\caption{Core correlation effects for the vertical ionization potentials (IPs) for the conformation II of the H$_{2}$CO$\cdots$HNO dimer determined using EOMIP-CCSD/aug-cc-pCVnZ (X = D and T) approaches. The values are given in eV.}
\label{table3}
\begin{center}
\scalebox{1.0}{
\begin{tabular}{ccccc}
\hline\noalign{\smallskip}
\bf{IP} & \bf{E$\mathrm{_{ACVDZ}^{FC}}$} &  \bf{E$\mathrm{_{ACVTZ}^{FC}}$}& \bf{$\mathrm{\Delta_{CV}}$(DZ)} &  \bf{$\mathrm{\Delta_{CV}}$(TZ)} \\
1&	9.77 &	10.02&	0.007	&	0.03	\\
2&	10.98 &	11.21&	0.006	&	0.02 \\
3&	14.71 &	14.84 &	0.007	&	0.02 \\
4&	15.45 &	15.67 &	0.01		&	0.03 \\
5&	16.25 &	16.37 &	0.01		&	0.02 \\
6&	16.26 &	16.39 &	0.002	&	0.03 \\
7&	16.33 &	16.92 &	0.07		&	0.14 \\
8&	17.49 &	17.66 &	0.01		&	0.02 \\
9&	18.09 &	18.25 &	0.01		&	0.03 \\
10&	18.13 &	18.73 &	0.05		&	0.12 \\
11&	19.42 &	20.03 &	0.05		&	0.12 \\
12&	20.17 &	20.73 &	0.05		&	0.11 \\	
\noalign{\smallskip}\hline
\end{tabular}}
\end{center}
\end{table}

\begin{table}
\caption{Raw values used for computing the vertical ionization potentials (IPs) for the conformation II of the H$_{2}$CO$\cdots$HNO dimer as determined using the frozen-core EOMIP-CCSD/aug-cc-pVnZ (n = D, T, and Q) approaches. The values are given in hartrees.}
\begin{center}
\scalebox{0.64}{
\begin{tabular}{cccc}
\hline\noalign{\smallskip}
\bf{State \#, Symmetry } &\bf{E$_{AVDZ}$} &  \bf{E$_{AVTZ}$} &  \bf{E$_{AVQZ}$}   \\
Ground, A' &-244.42728365558870 & -244.61975988514760 & -244.67926200550951	\\
1, A' & -244.06854363563670	& -244.25189818593805	& -244.30843271192541	\\
2, A' & -244.02412480744482	& -244.20831934977471	& -244.26498970697435	\\
3, A" & -243.88704975206258	& -244.07465876274972	& -244.13179874590327	\\
4, A' & -243.85998586198593	& -244.04450907831560	& -244.10095289586661	\\
5, A" & -243.82981386716642	& -244.01853495417677	& -244.07584777114053	\\
6, A' & -243.83084343452163	& -244.01785716651378	& -244.07448815660706	\\
7, A" & -243.82853569648049	& -243.99924898711728	& -244.05295992583299	\\
8, A' & -243.78465185669103	& -243.97114243420285	& -244.02832553724818	\\
9, A' & -243.76302581305157	& -243.94963346378105	& -244.00642972904899	\\
10, A" & -243.76193252483625 	& -243.93241198194599	& -243.98610035103471	\\
11, A" &  -243.71452726710172	& -243.88461875314610	& -243.93824825464640	\\
12, A" & -243.68697992916407	& -243.85892209857076	& -243.91286560082233	\\
\noalign{\smallskip}\hline
\end{tabular}}
\end{center}
\end{table}

\begin{table}
\caption{Raw values used for computing the vertical ionization potentials (IPs) for the conformation II of the H$_{2}$CO$\cdots$HNO dimer as determined using the EOMIP-CCSD/aug-cc-pCVnZ (n = D and T) approach with all electrons correlated. The values are given in hartrees.}
\begin{center}
\scalebox{1.0}{
\begin{tabular}{ccc}
\hline\noalign{\smallskip}
\bf{State \#} &\bf{E$_{ACVDZ}$} &  \bf{E$_{ACVTZ}$}  \\
Ground&	-244.58805299445277	& -244.83593462935553		\\
1&		-244.22870871122421	& -244.46649418304816	  \\
2&		-244.18435647753262	& -244.42320390735321	\\
3&		-244.04727000988785	& -244.28964913685758	\\
4&		-244.01993858479145	& -244.25903256564109	\\
5&		-243.99051104943965	& -244.23361971543386	\\
6&		-243.99080565645727	& -244.23256709605997	\\
7&		 -243.98562768166255	& -244.20925504559301	\\
8&		-243.94488469658717	& -244.18626985652975	\\
9&		-243.92309522874811	& -244.16443493744433	\\
10&	-243.91981663777423	& -244.14328207699893	\\
11&	-243.87253284852468 	& -244.09556400105532	\\
12&	-243.84501349541284	& -244.07013277983796	\\
\noalign{\smallskip}\hline
\end{tabular}}
\end{center}
\end{table}

\begin{table}
\caption{Raw values used for computing the vertical ionization potentials (IPs) for the conformation II of the H$_{2}$CO$\cdots$HNO dimer as determined using the frozen-core EOMIP-CCSD/aug-cc-pCVnZ (n = D and T) approaches. The values are given in hartrees.}
\begin{center}
\scalebox{1.0}{
\begin{tabular}{ccc}
\hline\noalign{\smallskip}
\bf{State \#} &\bf{E$_{ACVDZ}^{FC}$} &  \bf{E$_{ACVTZ}^{FC}$}   	 \\
Ground&	-244.43685036507244 	& -244.62853734371467		 \\
1&		-244.07775804317384	& -244.26020722974582		 \\
2&		-244.03336955240908	& -244.21670725862634		\\
3&		-243.89631482936889	& -244.08317901476565		\\
4&		-243.86910390343061	&  -244.05281525448532		\\
5&		-243.83938583176516	& -244.02710444172837		\\
6&		-243.83984060137809	&  -244.02615593618282		\\
7&		-243.83682128618315	&  -244.00692634683151		\\
8&		-243.79394327896628	&  -243.97971300929783		\\
9&		-243.77216104288098	& -243.95800586362341		\\
10&	-243.77057262868018	& -243.94023567332334		\\
11&	-243.72323218596358	&  -243.89246343144688		\\
12&	-243.69570283417426	& -243.86686975768433		\\
\noalign{\smallskip}\hline
\end{tabular}}
\end{center}
\end{table}

%%%%%%%Dimer 3
\begin{table}
\caption{Vertical ionization potentials (IPs) for the conformation III of the H$_{2}$CO$\cdots$HNO dimer as computed using the frozen-core EOMIP-CCSD/aug-cc-pVnZ (n = D, T, and Q) approaches along with CBS limit extrapolations. All the values are given in eV.} \label{table2}
\begin{center}
\scalebox{1.0}{
\begin{tabular}{cccccc}
\hline\noalign{\smallskip}
\bf{IP} &\bf{E$\mathrm{_{AVDZ}}$} &  \bf{E$\mathrm{_{AVTZ}}$} & \bf{E$\mathrm{_{AVQZ}}$} & \bf{E$\mathrm{_{CBS[DT]}}$} & \bf{E$\mathrm{_{CBS[TQ]}}$}  \\
1&	10.09	&10.31 &	10.39&	10.39&	10.44	\\
2&	10.70&	10.93 &	11.01 &	11.02&	11.06	\\
3&	14.16&	14.32&	14.39 &	14.38 &	14.43	\\
4&	15.82&	16.02&	16.10&	16.09&	16.15	\\
5&	16.03&	16.19&	16.27&	16.25&	16.31	\\
6&	16.42&	16.53&	16.59 &	16.57&	16.62	\\
7&	16.72&	17.27&	17.42&	17.46&	17.51	\\
8&	17.38&	17.54&	17.60&	17.60&	17.64	\\
9&	18.21 &	18.57&	18.65&	18.70 &	18.69	\\
10&	18.43 &	18.81 &	18.96 &	18.94 &	19.05	\\
11&	19.70 &	20.30 &	20.46 &	20.51 &	20.54	\\
12 &	20.37&	20.92 &	21.08 &	21.12&	21.16	\\
\noalign{\smallskip}\hline
\end{tabular}}
\end{center}
\end{table}


\begin{table}
\caption{Core correlation effects for the vertical ionization potentials (IPs) for the conformation III of the H$_{2}$CO$\cdots$HNO dimer determined using EOMIP-CCSD/aug-cc-pCVnZ (X = D and T) approaches. The values are given in eV.}
\label{table3}
\begin{center}
\scalebox{1.0}{
\begin{tabular}{ccccc}
\hline\noalign{\smallskip}
\bf{IP} & \bf{E$\mathrm{_{ACVDZ}^{FC}}$} &  \bf{E$\mathrm{_{ACVTZ}^{FC}}$}& \bf{$\mathrm{\Delta_{CV}}$(DZ)} &  \bf{$\mathrm{\Delta_{CV}}$(TZ)} \\
1&	10.10 &	10.33&	0.007	&	0.03	\\
2&	10.70 &	10.94&	0.006	&	0.02 \\
3&	14.17 &	14.33 &	0.008	&	0.03 \\
4&	15.84 &	16.03 &	0.009	&	0.03 \\
5&	16.05 &	16.20 &	0.01		&	0.03 \\
6&	16.42 &	16.54 &	0.01		&	0.02 \\
7&	16.75 &	17.30 &	0.06		&	0.14 \\
8&	17.38 &	17.55 &	0.01		&	0.02 \\
9&	18.24 &	18.58 &	0.05		&	0.03 \\
10&	18.44 &	18.83 &	0.01		&	0.12 \\
11&	19.72 &	20.33 &	0.05		&	0.12 \\
12&	20.39 &	20.95 &	0.05		&	0.11 \\	
\noalign{\smallskip}\hline
\end{tabular}}
\end{center}
\end{table}
 
\clearpage

 \begin{table}
\caption{Raw values used for computing the vertical ionization potentials (IPs) for the conformation III of the H$_{2}$CO$\cdots$HNO dimer as determined using the frozen-core EOMIP-CCSD/aug-cc-pVnZ (n = D, T, and Q) approaches. The values are given in hartrees.}
\begin{center}
\scalebox{0.64}{
\begin{tabular}{cccc}
\hline\noalign{\smallskip}
\bf{State \#, Symmetry } &\bf{E$_{AVDZ}$} &  \bf{E$_{AVTZ}$} 	&  \bf{E$_{AVQZ}$}   \\
Ground, A' &-244.42919499844811 &	-244.62161282491570 & -244.68109761611456	\\
1, A' &-244.05849228992642	&	-244.24256772709450	& -244.29920368522593	\\
2, A" & -244.03612306720370	&	-244.21983532529487	& -244.27645106999447	\\
3, A' & -243.90874039200779	&	-244.09526318611270	& -244.15218989999849	\\
4, A' & -243.84765583057842	&	-244.03289695271098	& -244.08945101263976	\\
5, A' & -243.84005130454636 	&	-244.02662621804697 & -244.08325074979277	\\
6, A" & -243.82581582754685	& 	-244.01418101467729 & -244.07147104223043		\\
7, A" & -243.81479749761894	&	-243.98705818820298& -244.04095590269898	\\
8, A" & -243.79068988590191	&	-243.97695185026993 & -244.03419705962796	\\
9, A' & -243.75982773063237	&	-243.93908132033840& -243.99585117289365		\\
10, A' & -243.75199720953194	 &	 -243.93054348220863& -243.98441855602709 	\\
11, A' & -243.70530165509882	 &	 -243.87560026151053 & -243.92939270953983	\\
12, A" & -243.68072587042352	 &	-243.85270614542478 & -243.90658505140385	\\
\noalign{\smallskip}\hline
\end{tabular}}
\end{center}
\end{table}

\begin{table}
\caption{Raw values used for computing the vertical ionization potentials (IPs) for the conformation III of the H$_{2}$CO$\cdots$HNO dimer as determined using the EOMIP-CCSD/aug-cc-pCVnZ (n = D and T) approach with all electrons correlated. The values are given in hartrees.}
\begin{center}
\scalebox{1.0}{
\begin{tabular}{ccc}
\hline\noalign{\smallskip}
\bf{State \# } &\bf{E$_{ACVDZ}$} &  \bf{E$_{ACVTZ}$}  \\
Ground& -244.59009065271121 & -244.83772344800272		\\
1&-244.21879390368161 &-244.45717213055406  \\
2&-244.19650151246003&	-244.43464378772160	\\
3&-244.06905213398286& -244.31006135739835	\\
4& -244.00776912933694&	-244.24744716087608	\\
5& -244.00016008822797&	-244.24126211651893	\\
6& -243.98629739009576&	-244.22920141176905	\\
7& -243.97236696242885&	-244.19712874951571	\\
8& -243.95109388150112&	 -244.19206113395902 	\\
9& -243.91779416547564&	-244.15382137320472	\\
10& -243.91220079159410 &	 -244.14138854424385	\\
11& -243.86342767675725&	-244.08654983539239	\\
12& -243.83886361659981&	 -244.06384111672631	\\
\noalign{\smallskip}\hline
\end{tabular}}
\end{center}
\end{table}

\begin{table}
\caption{Raw values used for computing the vertical ionization potentials (IPs) for the conformation III of the H$_{2}$CO$\cdots$HNO dimer as determined using the frozen-core EOMIP-CCSD/aug-cc-pCVnZ (n = D and T) approaches. The values are given in hartrees.}
\begin{center}
\scalebox{1.0}{
\begin{tabular}{ccc}
\hline\noalign{\smallskip}
\bf{State \# } &\bf{E$_{ACVDZ}^{FC}$} &  \bf{E$_{ACVTZ}^{FC}$}    \\
Ground&-244.43878288693080& -244.63032913925241		 \\
1&-244.06772770889322&-244.25083615544594	 \\
2&-244.04541684873197&-244.22817733620113 		\\
3&-243.91802908625939& -244.10370596634021	\\
4&-243.85680687793649& -244.04117052301496		\\
5&-243.84910004933522& -244.03488763912952		\\
6&-243.83521341104370& -244.02269230142429		\\
7&-243.82330764163984& -243.99471252287131	\\
8&-243.80004242552630& -243.98549767792551	\\
9& -243.76846984714311& -243.94741052665512		\\
10&-243.76118397425165& -243.93833268093420		\\
11& -243.71401823643896&	-243.88340558550172	\\
12&-243.68948095970541& 	-243.86060236739954	\\
\noalign{\smallskip}\hline
\end{tabular}}
\end{center}
\end{table}

\clearpage
%%%%%%%Dimer 4

\begin{table}
\caption{Vertical ionization potentials (IPs) for the conformation IV of the H$_{2}$CO$\cdots$HNO dimer as computed using the frozen-core EOMIP-CCSD/aug-cc-pVnZ (n = D, T, and Q) approaches along with CBS limit extrapolations. All the values are given in eV.} \label{table2}
\begin{center}
\scalebox{1.0}{
\begin{tabular}{cccccc}
\hline\noalign{\smallskip}
\bf{IP} &\bf{E$\mathrm{_{AVDZ}}$} &  \bf{E$\mathrm{_{AVTZ}}$} & \bf{E$\mathrm{_{AVQZ}}$} & \bf{E$\mathrm{_{CBS[DT]}}$} & \bf{E$\mathrm{_{CBS[TQ]}}$}  \\
1&	10.01	&10.25 &	10.33&	10.33&	10.37	\\
2&	10.75&	10.98 &	11.06 &	11.06&	11.11	\\
3&	14.45&	14.59&	14.66 &	14.64 &	14.69	\\
4&	15.75&	15.95&	16.03&	16.02&	16.08	\\
5&	16.12&	16.27&	16.35&	16.32&	16.39	\\
6&	16.44&	16.54&	16.60 &	16.57&	16.63	\\
7&	16.55&	17.11&	17.27&	17.31&	17.36	\\
8&	17.43&	17.60&	17.66&	17.65&	17.69	\\
9&	17.94 &	18.36&	18.43&	18.51 &	18.48	\\
10&	18.21 &	18.54 &	18.70 &	18.66 &	18.79	\\
11&	19.28 &	19.89 &	20.05 &	20.10 &	20.14	\\
12 &	20.06&	20.61 &	20.77 &	20.81&	20.85	\\
\noalign{\smallskip}\hline
\end{tabular}}
\end{center}
\end{table}


\begin{table}
\caption{Core correlation effects for the vertical ionization potentials (IPs) for the conformation IV of the H$_{2}$CO$\cdots$HNO dimer determined using EOMIP-CCSD/aug-cc-pCVnZ (X = D and T) approaches. The values are given in eV.}
\label{table3}
\begin{center}
\scalebox{1.0}{
\begin{tabular}{ccccc}
\hline\noalign{\smallskip}
\bf{IP} & \bf{E$\mathrm{_{ACVDZ}^{FC}}$} &  \bf{E$\mathrm{_{ACVTZ}^{FC}}$}& \bf{$\mathrm{\Delta_{CV}}$(DZ)} &  \bf{$\mathrm{\Delta_{CV}}$(TZ)} \\
1& 10.02 &	10.26&	0.007	&	0.03	\\
2&	10.76 &	10.99&	0.006	&	0.02 \\
3&	14.46 &	14.60 &	0.007	&	0.03 \\
4&	15.76 &	15.96 &	0.01		&	0.03 \\
5&	16.13 &	16.28 &	0.01		&	0.03 \\
6&	16.44 &	16.54 &	0.004	&	0.02 \\
7&	16.58 &	17.14 &	0.06		&	0.14 \\
8&	17.44 &	17.60 &	0.01		&	0.02 \\
9&	18.96 &	18.37 &	0.05		&	0.03 \\
10&	18.22 &	18.57 &	0.01		&	0.12 \\
11&	19.30 &	19.91 &	0.05		&	0.12 \\
12&	20.08 &	20.64 &	0.05		&	0.11 \\	
\noalign{\smallskip}\hline
\end{tabular}}
\end{center}
\end{table}

 \begin{table}
\caption{Raw values used for computing the vertical ionization potentials (IPs) for the conformation IV of the H$_{2}$CO$\cdots$HNO dimer as determined using the frozen-core EOMIP-CCSD/aug-cc-pVnZ (X = D, T, and Q) approaches. The values are given in hartrees.}
\begin{center}
\scalebox{0.64}{
\begin{tabular}{cccc}
\hline\noalign{\smallskip}
\bf{State \#, Symmetry} &\bf{E$_{AVDZ}$} &  \bf{E$_{AVTZ}$}  &  \bf{E$_{AVQZ}$}   \\
Ground, A' & -244.42648223487592 & -244.61881418202108 & -244.67833547981212	\\
1, A' &-244.05844961328825&  -244.24214495950133 &	-244.29876418654254	\\
2, A" &-244.03125907081380& -244.21522927499899	 &	-244.27187218395321	\\
3, A' &-243.89555045765601& -244.08268830992930	 &	-244.13975315004828	\\
4, A' & -243.84776875207135& -244.03277185228745 &	-244.08931716411888	\\
5, A' & -243.83414399924251&	-244.02100638534634 &	-244.07765059005209	\\
6, A" & -243.82240520684670&	-244.01101949048251 &	-244.06838077852578	\\
7, A" & -243.81838889178385&	-243.98990780910520 &	-244.04371147532299	\\
8, A" & -243.78579218648343&	-243.97221508849103 &	-244.02947475719029	\\
9, A' & -243.76724821318794&	-243.94412833210433 &	-244.00091418733109	\\
10, A' & -243.75735629615167&	-243.93751294623212 &	-243.99117152027620	\\
11, A' & -243.71807630761197&	-243.88806736910865 &	-243.94169289449252	\\
12, A" & -243.68941928741350&	-243.86128700327379 &	-243.91523452638759	\\
\noalign{\smallskip}\hline
\end{tabular}}
\end{center}
\end{table}

\begin{table}
\caption{Raw values used for computing the vertical ionization potentials (IPs) for the conformation IV of the H$_{2}$CO$\cdots$HNO dimer as determined using the EOMIP-CCSD/aug-cc-pCVnZ (n = D and T) approach with all electrons correlated. The values are given in hartrees.}
\begin{center}
\scalebox{1.0}{
\begin{tabular}{ccc}
\hline\noalign{\smallskip}
\bf{State \# } &\bf{E$_{ACVDZ}$} &  \bf{E$_{ACVTZ}$}  \\
Ground&	-244.58728641767459&-244.83497806220137	\\
1&-244.21866661396717&-244.45676731775296	  \\
2& -244.19152768904601&-244.43009933457924	\\
3& -244.05576153001326&-244.29759640329272		\\
4& -244.00780055350165&-244.24735463958075	\\
5& -243.99413504962951&-244.23570176055054	\\
6&-243.98292067164479  &-244.22611406963392		\\
7& -243.97577039007771 &-244.19996005229586	\\
8& -243.94607916662181& -244.18738529694369		\\
9& -243.92519277871136& -244.15889798302976		\\
10& -243.91746367144503 &	 -244.14839640320361	\\
11& -243.87613492250901 &	 -244.09902269799721	\\
12& -243.84750723302403 &	 -244.07253214890565	\\
\noalign{\smallskip}\hline
\end{tabular}}
\end{center}
\end{table}

\begin{table}
\caption{Raw values used for computing the vertical ionization potentials (IPs) for the conformation IV of the H$_{2}$CO$\cdots$HNO dimer as determined using the frozen-core EOMIP-CCSD/aug-cc-pCVnZ (n = D and T) approaches. The values are given in hartrees.}
\begin{center}
\scalebox{1.0}{
\begin{tabular}{ccc}
\hline\noalign{\smallskip}
\bf{State \# } &\bf{E$_{ACVDZ}^{FC}$} &  \bf{E$_{ACVTZ}^{FC}$}    \\
Ground&-244.43605436891241 &-244.62759046870170	 \\
1&-244.06767818765374	&-244.25045911456459	 \\
2&-244.04051174091848	&-244.22361164228693 		\\
3&-243.90479373075908	&-244.09117925707358 		\\
4&-243.85692511628150	&-244.04110565420510		\\
5&-243.84314197362787	& -244.02929998394319		\\
6& -243.83184282096281	&-244.01959630535086		\\
7& -243.82683961451585	&-243.99759039407266		\\
8& -243.79509758363960	&-243.98080137036723		\\
9& -243.77590326571126	& -243.95248914132475		\\
10& -243.76649996747364 	&-243.94533203088218	\\
11& -243.72679185540068 	&-243.89590582421107	\\
12& -243.69815826945160	& -243.86923694811557	\\
\noalign{\smallskip}\hline
\end{tabular}}
\end{center}
\end{table}

%%%%%%%Dimer 5

\begin{table}
\caption{Vertical ionization potentials (IPs) for the conformation V of the H$_{2}$CO$\cdots$HNO dimer as computed using the frozen-core EOMIP-CCSD/aug-cc-pVnZ (n = D, T, and Q) approaches along with CBS limit extrapolations. All the values are given in eV.} \label{table2}
\begin{center}
\scalebox{1.0}{
\begin{tabular}{cccccc}
\hline\noalign{\smallskip}
\bf{IP} &\bf{E$\mathrm{_{AVDZ}}$} &  \bf{E$\mathrm{_{AVTZ}}$} & \bf{E$\mathrm{_{AVQZ}}$} & \bf{E$\mathrm{_{CBS[DT]}}$} & \bf{E$\mathrm{_{CBS[TQ]}}$}  \\
1&	10.21&	10.43 &	10.51&	10.51&	10.55	\\
2&	10.61&	10.86 &	10.94 &	10.94&	10.98	\\
3&	14.05&	14.18&	14.25 &	14.23 &	14.28	\\
4&	15.50&	15.65&	15.73&	15.71&	15.77	\\
5&	16.28&	16.49&	16.57&	16.56&	16.62	\\
6&	16.81&	16.96&	17.02 &	17.01&	17.06	\\
7&	17.07&	17.20&	17.26&	17.24&	17.29	\\
8&	17.18&	17.75&	17.91&	17.95&	18.00	\\
9&	17.57 &	18.16&	18.32&	18.37 &	18.41	\\
10&	18.77 &	18.93 &	19.01 &	18.99 &	19.05	\\
11&	18.95 &	19.56 &	19.72 &	19.77 &	19.81	\\
12 &	20.32&	20.89 &	21.05 &	21.09&	21.14	\\
\noalign{\smallskip}\hline
\end{tabular}}
\end{center}
\end{table}


\begin{table}
\caption{Core correlation effects for the vertical ionization potentials (IPs) for the conformation V of the H$_{2}$CO$\cdots$HNO dimer determined using EOMIP-CCSD/aug-cc-pCVnZ (X = D and T) approaches. The values are given in eV.}
\label{table3}
\begin{center}
\scalebox{1.0}{
\begin{tabular}{ccccc}
\hline\noalign{\smallskip}
\bf{IP} & \bf{E$\mathrm{_{ACVDZ}^{FC}}$} &  \bf{E$\mathrm{_{ACVTZ}^{FC}}$}& \bf{$\mathrm{\Delta_{CV}}$(DZ)} &  \bf{$\mathrm{\Delta_{CV}}$(TZ)} \\
1&	10.21 &	10.44&	0.005	&	0.02	\\
2&	10.62 &	10.87&	0.007	&	0.03 \\
3&	14.06 &	14.19 &	0.006	&	0.02 \\
4&	15.51 &	15.66 &	0.006	&	0.03 \\
5&	16.29 &	16.50 &	0.01		&	0.03 \\
6&	16.81 &	16.96 &	0.01		&	0.02 \\
7&	17.07 &	17.20 &	0.01		&	0.02 \\
8&	17.21 &	17.78 &	0.06		&	0.14 \\
9&	17.59 &	18.19 &	0.05		&	0.12 \\
10&	18.78 &	18.94 &	0.01		&	0.03 \\
11&	19.98 &	19.58 &	0.05		&	0.12 \\
12&	20.35 &	20.91 &	0.05		&	0.11 \\	
\noalign{\smallskip}\hline
\end{tabular}}
\end{center}
\end{table}

 \begin{table}
\caption{Raw values used for computing the vertical ionization potentials (IPs) for the conformation V of the H$_{2}$CO$\cdots$HNO dimer as determined using the frozen-core EOMIP-CCSD/aug-cc-pVnZ (X = D, T, and Q) approach. The values are given in hartrees.}
\begin{center}
\scalebox{0.64}{
\begin{tabular}{cccc}
\hline\noalign{\smallskip}
\bf{State \#, Symmetry} &\bf{E$_{AVDZ}$} &  \bf{E$_{AVTZ}$}  &  \bf{E$_{AVQZ}$}    \\
Ground, A' &-244.42526280305617&-244.61740044450065& -244.67686729926621	\\
1, A" &-244.05019201881495& -244.23394918499335		& -244.29062525884314	\\
2, A' &-244.03528281329909&  -244.21846786767213	& -244.27494799045635	\\
3, A' & -243.90889699590855& -244.09615741695154	& -244.15332337569703	\\
4, A' & -243.85582440674312&	-244.04225340386355	& -244.09889298812595	\\
5, A' &-243.82714554937019& -244.01158083926956		& -244.06795746828828		\\
6, A" & -243.80759964102856 & -243.99418349166976	& -244.05140631415753	\\
7, A" & -243.79798608622269 & -243.98550150512116	& -244.04274545999860	\\
8, A" & -243.79394362582687 & -243.96511137540466	& -244.01876971389817	\\
9, A' & -243.77966578088132 & -243.94995537849621	& -244.00369844240487	\\
10, A' & -243.73547660779036 &	 -243.92167887416051	& -243.97829695659379	\\
11, A' & -243.72877770502723 &	-243.89861438392771	& -243.95229534306219	\\
12, A" &-243.67839421522945 & -243.84973350494460 	& -243.90345712600325	\\
\noalign{\smallskip}\hline
\end{tabular}}
\end{center}
\end{table}

\begin{table}
\caption{Raw values used for computing the vertical ionization potentials (IPs) for the conformation V of the H$_{2}$CO$\cdots$HNO dimer as determined using the EOMIP-CCSD/aug-cc-pCVnZ (n = D and T) approach with all electrons correlated. The values are given in hartrees.}
\begin{center}
\scalebox{1.0}{
\begin{tabular}{ccc}
\hline\noalign{\smallskip}
\bf{State \# } &\bf{E$_{ACVDZ}$} &  \bf{E$_{ACVTZ}$}  \\
Ground&-244.58602299515272&-244.83358928394981		\\
1&-244.21044571102047&-244.44890381629943	  \\
2&-244.19543760549189&-244.43306127150171		\\
3&-244.06912251507535&-244.31119998465215	\\
4&-244.01580322382415&-244.25699850220758		\\
5&-243.98709016687374&-244.22612341790526	\\
6&-243.96788710988392& -244.20935894101561		\\
7&-243.95838142681265& 	-244.20064186784637	\\
8&-243.95127432985780& 	-244.17508977674672	\\
9& -243.93758068481984&	-244.16090894018413	\\
10&-243.89551721430269& 	-244.13640718693716	\\
11&-243.88680885430671& -244.10962307673503	\\
12&-243.83636905446173& 	-244.06086869720247	\\
\noalign{\smallskip}\hline
\end{tabular}}
\end{center}
\end{table}

\begin{table}
\caption{Raw values used for computing the vertical ionization potentials (IPs) for the conformation V of the H$_{2}$CO$\cdots$HNO dimer as determined using the frozen-core EOMIP-CCSD/aug-cc-pCVnZ (n = D and T) approaches. The values are given in hartrees.}
\begin{center}
\scalebox{1.0}{
\begin{tabular}{ccc}
\hline\noalign{\smallskip}
\bf{State \# } &\bf{E$_{ACVDZ}^{FC}$} &  \bf{E$_{ACVTZ}^{FC}$}    \\
Ground& -244.43482346617816& -244.62621946888169	 \\
1&-244.05944861183119& -244.24238386295204	 \\
2&-244.04449199282945 & 	-244.22680908479072	\\
3& -243.91816336830277&	-244.10472227454920	\\
4& -243.86484261134513&	-244.05059228385093	\\
5& -243.83624457420404&	-244.01991739108232	\\
6& -243.81692067478190&	-244.00280646170737	\\
7& -243.80737269633315&	 -243.99412084550292	\\
8& -243.80237773666386&	-243.97280610120404	\\
9& -243.78832147418555&	-243.95782888876718	\\
10& -243.74459790238922&	 -243.93006183753377	\\
11& -243.73749469666294&	 -243.90650214640644	\\
12& -243.68709324187304&	 -243.85768726659637	\\
\noalign{\smallskip}\hline
\end{tabular}}
\end{center}
\end{table}

%%%%%%%Dimer 6

\begin{table}
\caption{Vertical ionization potentials (IPs) for the conformation VI of the H$_{2}$CO$\cdots$HNO dimer as computed using the frozen-core EOMIP-CCSD/aug-cc-pVnZ (n = D, T, and Q) approaches along with CBS limit extrapolations. All the values are given in eV.} \label{table2}
\begin{center}
\scalebox{1.0}{
\begin{tabular}{cccccc}
\hline\noalign{\smallskip}
\bf{IP} &\bf{E$\mathrm{_{AVDZ}}$} &  \bf{E$\mathrm{_{AVTZ}}$} & \bf{E$\mathrm{_{AVQZ}}$} & \bf{E$\mathrm{_{CBS[DT]}}$} & \bf{E$\mathrm{_{CBS[TQ]}}$}  \\
1&	10.21&	10.44 &	10.51&	10.52&	10.56	\\
2&	10.64&	10.88 &	10.97 &	10.97&	11.01	\\
3&	14.07&	14.20&	14.26 &	14.25 &	14.30	\\
4&	15.49&	15.65&	15.72&	15.70&	15.77	\\
5&	16.30&	16.51&	16.60&	16.59&	16.65	\\
6&	16.81&	16.96&	17.02 &	17.02&	17.06	\\
7&	17.09&	17.21&	17.28&	17.26&	17.31	\\
8&	17.20&	17.78&	17.94&	17.98&	18.03	\\
9&	17.57 &	18.16&	18.32&	18.37 &	18.41	\\
10&	18.79 &	18.95 &	19.03 &	19.01 &	19.07	\\
11&	18.97 &	19.57 &	19.73 &	19.79 &	19.82	\\
12 &	20.35&	20.90 &	21.03 &	21.09&	20.10	\\
\noalign{\smallskip}\hline
\end{tabular}}
\end{center}
\end{table}


\begin{table}
\caption{Core correlation effects for the vertical ionization potentials (IPs) for the conformation VI of the H$_{2}$CO$\cdots$HNO dimer determined using EOMIP-CCSD/aug-cc-pCVnZ (n = D and T) approaches. The values are given in eV.}
\label{table3}
\begin{center}
\scalebox{1.0}{
\begin{tabular}{ccccc}
\hline\noalign{\smallskip}
\bf{IP} & \bf{E$\mathrm{_{ACVDZ}^{FC}}$} &  \bf{E$\mathrm{_{ACVTZ}^{FC}}$}& \bf{$\mathrm{\Delta_{CV}}$(DZ)} &  \bf{$\mathrm{\Delta_{CV}}$(TZ)} \\
1&	10.22 &	10.45&	0.005	&	0.02	\\
2&	10.64 &	10.89&	0.007	&	0.03 \\
3&	14.07 &	14.21 &	0.006	&	0.02 \\
4&	15.50 &	15.66 &	0.006	&	0.03 \\
5&	16.31 &	16.52 &	0.01		&	0.03 \\
6&	16.81 &	16.96 &	0.01		&	0.02 \\
7&	17.09 &	17.22 &	0.01		&	0.02 \\
8&	17.23 &	17.80 &	0.06		&	0.14 \\
9&	17.59 &	18.18 &	0.05		&	0.12 \\
10&	18.80 &	18.96 &	0.01		&	0.03 \\
11&	18.99 &	19.59 &	0.05		&	0.12 \\
12&	20.37 &	20.91 &	0.05		&	0.10 \\	
\noalign{\smallskip}\hline
\end{tabular}}
\end{center}
\end{table}

 \begin{table}
\caption{Raw values used for computing the vertical ionization potentials (IPs) for the conformation VI of the H$_{2}$CO$\cdots$HNO dimer as determined using the frozen-core EOMIP-CCSD/aug-cc-pVnZ (n = D, T, and Q) approach. The values are given in hartrees.}
\begin{center}
\scalebox{0.64}{
\begin{tabular}{cccc}
\hline\noalign{\smallskip}
\bf{State \#, Symmetry} &\bf{E$_{AVDZ}$} &  \bf{E$_{AVTZ}$} &  \bf{E$_{AVQZ}$}     \\
Ground, A' &-244.42513550076757 & -244.61728198767474 & -244.67672709679655	\\
1, A" & -244.05002280610825& -244.23379848917776&	-244.29046227021658		\\
2, A' & -244.03433527946055&	-244.21745071956528&	-244.27390196649705\\
3, A' & -243.90820364912457&	-244.09550080349604&	-244.15266734453908\\
4, A' & -243.85596172576717&	-244.04238255810083&	-244.09900139885545\\
5, A' & -243.82621738875156&	-244.01060382592965&	-244.06695607287244\\
6, A" & -243.80752190996623&	-243.99405433094725&	-244.05126238538460\\
7, A" & -243.79725344179482&	-243.98480287622283&	-244.04201810597203\\
8, A" &  -243.79309251244464&	-243.96413569433997&	-244.01776415001225\\
9, A' & -243.77970622245101&	-243.95005714628900&	-244.00380482216249\\
10, A' & -243.73484452075991&	-243.92101000815376&	-243.97760256953933\\
11, A' & -243.72822929340157&	-243.89813926838167&	-243.95182294665017\\
12, A' & -243.67736614869114&	 -243.84947558699204&	-243.90410497053654\\
\noalign{\smallskip}\hline
\end{tabular}}
\end{center}
\end{table}

\begin{table}
\caption{Raw values used for computing the vertical ionization potentials (IPs) for the conformation VI of the H$_{2}$CO$\cdots$HNO dimer as determined using the EOMIP-CCSD/aug-cc-pCVnZ (n = D and T) approach with all electrons correlated. The values are given in hartrees.}
\begin{center}
\scalebox{1.0}{
\begin{tabular}{ccc}
\hline\noalign{\smallskip}
\bf{State \# } &\bf{E$_{ACVDZ}$} &  \bf{E$_{ACVTZ}$}  \\
Ground& -244.58588376716631&-244.83346220605068	\\
1&-244.21027212117332&	-244.44875237625368  \\
2& -244.19447775002746&	-244.43202967548609	\\
3& -244.06843080727256&	-244.31055162706397	\\
4& -244.01593451954477&	-244.25712135073385	\\
5& -243.98614735826249&	-244.22513235705935	\\
6& -243.96779748867897&	-244.20923135501783	\\
7& -243.95764431100605&	-244.19992465725380	\\
8& -243.95040484975019&	-244.17409468927036	\\
9& -243.93760741962430&	-244.16100882262032	\\
10& -243.89487115017275&	-244.13572474218824	\\
11& -243.88625209024340&	-244.10915136868326	\\
12& -243.83532798948224&	-244.06131501141164	\\
\noalign{\smallskip}\hline
\end{tabular}}
\end{center}
\end{table}

\begin{table}
\caption{Raw values used for computing the vertical ionization potentials (IPs) for the conformation VI of the H$_{2}$CO$\cdots$HNO dimer as determined using the frozen-core EOMIP-CCSD/aug-cc-pCVnZ (n = D and T) approaches. The values are given in hartrees.}
\begin{center}
\scalebox{1.0}{
\begin{tabular}{ccc}
\hline\noalign{\smallskip}
\bf{State \# } &\bf{E$_{ACVDZ}^{FC}$} &  \bf{E$_{ACVTZ}^{FC}$}    \\
Ground& -244.43469289891408& -244.62609319770277		 \\
1& -244.05928213200198& -244.24222969050683	 \\
2& -244.04354232396929&	-244.22578324515848	\\
3& -243.91747655704691&	-244.10406576896051	\\
4& -243.86498308277069&	-244.05071732699582	\\
5& -243.83531090391378&	-244.01893019539898	\\
6& -243.81684041718523&	-244.00267270545757	\\
7&  -243.80664141531076&	-243.99341266547546	\\
8& -243.80152065023370&	-243.97182046768265	\\
9&  -243.78835804196197& -243.95792652492125	\\
10& -243.74396182988247&	-243.92938343067675	\\
11& -243.73694387795103&	-243.90602331639033	\\
12& -243.68605564637699&	-243.85761901482562	\\
\noalign{\smallskip}\hline
\end{tabular}}
\end{center}
\end{table}

\clearpage

%%%Cartesian coordinates

\begin{table}
\caption{Cartesian coordinates of the H$_{2}$CO molecule as optimized at the CCSD(T)/aug-cc-pVQZ level of theory in the gas-phase. Values are given in \AA}
\begin{center}
\scalebox{0.9}{
\begin{tabular}{cccc}
\hline\noalign{\smallskip}
Atom&              X     & Y & Z    \\ 
 C &      0.0000000000 &  0.0000000000 &  -0.0123942092 \\
 O &      0.0000000000 &  0.0000000000 &   1.1951551230 \\
 H &      0.0000000000 &  0.9379023863 &  -0.5913804569 \\
 H &      0.0000000000 & -0.9379023863 &  -0.5913804569 \\
\noalign{\smallskip}\hline
\end{tabular}}
\end{center}
\end{table}

\begin{table}
\caption{Cartesian coordinates of the HNO molecule as optimized at the CCSD(T)/aug-cc-pVQZ level of theory in the gas-phase. Values are given in \AA}
\begin{center}
\scalebox{0.9}{
\begin{tabular}{cccc}
\hline\noalign{\smallskip}
Atom&              X     & Y & Z    \\ 
 H&    -0.6680200968  &    0.6213440334  & 0.0000000000 \\
 N&     0.3338048122   &  0.2947585035    & 0.0000000000 \\
 O&     0.3342152846   & -0.9161025369    & 0.0000000000 \\
\noalign{\smallskip}\hline
\end{tabular}}
\end{center}
\end{table}


\begin{table}
\caption{Cartesian coordinates for the conformation I of the H$_{2}$CO$\cdots$HNO dimer as optimized at the CCSD(T)/aug-cc-pVQZ level of theory in the gas-phase. Values are given in \AA}
\begin{center}
\scalebox{0.9}{
\begin{tabular}{cccc}
\hline\noalign{\smallskip}
Atom&              X     & Y & Z    \\ 
 H&        -1.5366510800&       -1.9374510004&       0.0000000000 \\
 C&         -0.8264447405&       -1.0959765361&        0.0000000000 \\
 H&          0.2464067978&       -1.3348996381&        0.0000000000 \\
 O&         -1.2160692019&        0.0509329668&        0.0000000000 \\
 O&          1.8275187096&        0.7818516966&        0.0000000000 \\
 N&          1.2681390469&        1.8617684366&        0.0000000000 \\
 H&          0.2371004680&        1.6737740748&        0.0000000000 \\
\noalign{\smallskip}\hline
\end{tabular}}
\end{center}
\end{table}

\begin{table}
\caption{Cartesian coordinates for the conformation II of the H$_{2}$CO$\cdots$HNO dimer as optimized at the CCSD(T)/aug-cc-pVQZ level of theory in the gas-phase. Values are given in \AA}
\begin{center}
\scalebox{0.9}{
\begin{tabular}{cccc}
\hline\noalign{\smallskip}
Atom&              X     & Y & Z    \\ 
 C&         -0.8088458458&       -1.2899821782&        0.0000000000 \\
 O&         -1.3947492184&       -0.2305141240&        0.0000000000 \\
 H&         -1.3559118065&       -2.2457193942&        0.0000000000 \\
 H&          0.2905611219&       -1.3375086745&        0.0000000000 \\
 H&          0.1934241198&        1.5182162391&        0.0000000000 \\
 N&          1.2141830082&        1.2796820116&        0.0000000000 \\
 O&          1.8613386208&        2.3058261201&        0.0000000000 \\
\noalign{\smallskip}\hline
\end{tabular}}
\end{center}
\end{table}

\begin{table}
\caption{Cartesian coordinates for the conformation III of the H$_{2}$CO$\cdots$HNO dimer as optimized at the CCSD(T)/aug-cc-pVQZ level of theory in the gas-phase. Values are given in \AA}
\begin{center}
\scalebox{0.9}{
\begin{tabular}{cccc}
\hline\noalign{\smallskip}
Atom&              X     & Y & Z    \\ 
 O&         -1.3376186125&        0.1867697914&        0.0000000000 \\
 C&         -0.7279084184&       -0.8625802258&        0.0000000000 \\
 H&         -0.4478783578&       -1.3678191040&        0.9359197058 \\
 H&         -0.4478783578&       -1.3678191040&       -0.9359197058 \\
 O&          1.5751893483&        0.3608771780&        0.0000000000 \\
 N&          1.2207041821&        1.5194172083&        0.0000000000 \\
 H&          0.1653902161&        1.5311542561&        0.0000000000 \\
\noalign{\smallskip}\hline
\end{tabular}}
\end{center}
\end{table}

\begin{table}
\caption{Cartesian coordinates for the conformation IV of the H$_{2}$CO$\cdots$HNO dimer as optimized at the CCSD(T)/aug-cc-pVQZ level of theory in the gas-phase. Values are given in \AA}
\begin{center}
\scalebox{0.9}{
\begin{tabular}{cccc}
\hline\noalign{\smallskip}
Atom&              X     & Y & Z    \\ 
 C&          0.8234617396&       -1.1869343798&        0.0000000000 \\
 O&          1.4925712260&       -0.1789230871&        0.0000000000 \\
 H&          0.5045496096&       -1.6688056888&        0.9372303072 \\
 H&          0.5045496096&       -1.6688056888&       -0.9372303072 \\
 N&         -1.1564855163&        1.1299744413&        0.0000000000 \\
 H&         -0.1928433183&        1.5521105955&        0.0000000000 \\
 O&         -1.9758033502&        2.0213838078&        0.0000000000 \\
\noalign{\smallskip}\hline
\end{tabular}}
\end{center}
\end{table}

\begin{table}
\caption{Cartesian coordinates for the conformation V of the H$_{2}$CO$\cdots$HNO dimer as optimized at the CCSD(T)/aug-cc-pVQZ level of theory in the gas-phase. Values are given in \AA}
\begin{center}
\scalebox{0.9}{
\begin{tabular}{cccc}
\hline\noalign{\smallskip}
Atom&              X     & Y & Z    \\ 
 C&         -0.0274744749&        1.4619895221&        0.0000000000 \\
 O&         -0.8018497466&        2.3891725471&        0.0000000000 \\
 H&          0.3465753665&        1.0152942986 &       0.9347282398 \\
 H&          0.3465753665&        1.0152942986&       -0.9347282398 \\
 O&          0.9677156313&       -1.6402955973 &       0.0000000000 \\
 N&         -0.2435429197&       -1.6238610015&        0.0000000000 \\
 H&         -0.5879992230&       -2.6175940675 &       0.0000000000 \\
\noalign{\smallskip}\hline
\end{tabular}}
\end{center}
\end{table}

\begin{table}
\caption{Cartesian coordinates for the conformation VI of the H$_{2}$CO$\cdots$HNO dimer as optimized at the CCSD(T)/aug-cc-pVQZ level of theory in the gas-phase. Values are given in \AA}
\begin{center}
\scalebox{0.9}{
\begin{tabular}{cccc}
\hline\noalign{\smallskip}
Atom&              X     & Y & Z    \\ 
 O&          0.9242385535&        2.5049649172&        0.0000000000 \\
 C&          0.3059892788&        1.4671013856&        0.0000000000 \\
 H&          0.0069321106&        0.9668956905&        0.9346799534 \\
 H&          0.0069321106&        0.9668956905&       -0.9346799534 \\
 O&          0.5149163985&       -1.6714928275&        0.0000000000 \\
 N&         -0.6954213016&       -1.6245206357&        0.0000000000 \\
 H&         -1.0635871503&       -2.6098442204&        0.0000000000 \\
\noalign{\smallskip}\hline
\end{tabular}}
\end{center}
\end{table}

\end{document}
