Supporting Information
SI Table 1: RHF and correlation (CCSD(T)) energies of studied systems. All values are in
hartree
CO molecule
aug-cc-pVTZ
aug-cc-pVQZ
aug-cc-pV5Z
aug-cc-pV6Z
RHF energy
Correlation energy
-112.780374699
-112.787903915
-112.789518159
-112.789706436
-0.381818953
-0.402430058
-0.409703030
NO+ molecule
aug-cc-pVTZ
aug-cc-pVQZ
aug-cc-pV5Z
-128.964692204
-128.973912169
-128.975849957
-0.424537714
-0.446374206
-0.454230396
H2O molecule
aug-cc-pVTZ
aug-cc-pVQZ
aug-cc-pV5Z
-76.060270139
-76.065635846
-76.066952341
-0.282055686
-0.297938523
-0.303326903
SO2 molecule
aug-cc-pVTZ
aug-cc-pVQZ
aug-cc-pV5Z
aug-cc-pV6Z
-547.286977516
-547.308108124
-547.317934897
-547.319621007
-0.703913024
-0.745978186
-0.761648333
OC…H2O complex
aug-cc-pVTZ
aug-cc-pVQZ
aug-cc-pV5Z
-188.841703107
-188.854424174
-188.857309563
-0.666288621
-0.702562579
-0.715128736
CO…H2O complex
aug-cc-pVTZ
aug-cc-pVQZ
aug-cc-pV5Z
-188.841673595
-188.854434979
-188.857333950
-0.664908000
-0.701226477
-0.713789976
CO…NO+ complex
aug-cc-pVTZ
aug-cc-pVQZ
aug-cc-pV5Z
-241.751803880
-241.768349792
-241.771842833
-0.812554507
-0.854929017
-0.869999008
CO…SO2 complex
aug-cc-pVTZ
aug-cc-pVQZ
aug-cc-pV5Z
aug-cc-pV6Z
-660.068218649
-660.096761338
-660.108119677
-660.109986223
-1.087554601
-1.150093072
-1.172990883