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XVII.C.1.

Calculated Ionization Energy for OCS (Carbonyl sulfide)

Experimental Ionization Energy is 11.18 ± 0.01 eV
Please note! These calculated ionizataion energies have the vibrational zero-point energy (zpe) included, but the zpe has NOT been scaled. Click on an entry for more details, including the ionization energy with a scaled zpe.
Original data displayed. Press to display differences.
Differences displayed. Press to display original data.

Ionization Energies in eV
Methods with predefined basis sets
semi-empirical PM3  
PM6  
composite G4 11.146
CBS-Q 11.192

Ionization Energies in eV
Methods with standard basis sets
STO-3G 3-21G 3-21G* 6-31G 6-31G* 6-31G** 6-31+G** 6-311G* 6-311G** 6-31G(2df,p) TZVP cc-pVDZ cc-pVTZ cc-pVQZ aug-cc-pVDZ aug-cc-pVTZ
hartree fock HF 6.435 9.912 9.932 9.944 9.920 9.920 9.956 9.917 9.917 9.854 9.893 9.910 9.866 9.868 9.931 9.874
density functional LSDA 9.162 11.902 11.874 11.957 11.884 11.884 11.983     11.834   11.868 11.932   11.952  
SVWN   11.902         11.983                  
BLYP 8.196 10.896 10.873 10.974 10.904 10.904 11.037 10.983 10.983 10.851   10.877 10.960      
B1B95 8.472 8.112 11.228 11.294 11.120 11.211 11.289 11.247 11.247 11.149   11.195 11.116      
B3LYP 8.381 11.127 11.120 11.194 11.131 11.131 11.234 11.182 11.182 11.077 11.200 11.107 11.159   11.202 11.178
B3LYPultrafine         11.131                      
B3PW91 8.514 11.250 11.234 11.267 11.199 11.199 11.268 11.227 11.227 11.136   11.191 11.190      
mPW1PW91 8.464 11.183 11.203 11.236 11.134 11.134 11.205 11.163 11.196 11.102   11.124 11.121      
M06-2X         11.182                      
PBEPBE 8.430 11.134 11.102 11.176 11.100 11.100 11.202 11.155 11.155 11.038   11.083 11.121      
PBE1PBE         11.147                      
HSEh1PBE         11.369                      
TPSSh             11.180                  
Moller Plesset perturbation MP2 7.636 10.633 10.947 10.816 11.009 11.009 11.101 11.007 11.007 11.245 11.042 11.029 11.324   11.249  
MP2=FULL   10.635     11.015 11.015 11.106 11.014 11.014     11.037 11.335      
MP3         10.718                      
MP3=FULL         10.718   10.790                  
MP4         10.899               11.502      
B2PLYP         10.980               11.104      
Configuration interaction CID         10.525                      
CISD         10.491                      
Quadratic configuration interaction QCISD   10.198     10.547 10.547 10.627 10.569 10.569     10.584 10.875      
QCISD(T)         10.629             10.666 10.991   10.888 11.074
Coupled Cluster CCD         10.660   10.737         10.678 10.968   10.880 11.037
CCSD         10.540                      
CCSD(T)                         10.999      

Ionization Energies in eV
Methods with effective core potentials (select basis sets)
CEP-31G CEP-31G* CEP-121G CEP-121G* LANL2DZ SDD
hartree fock HF 9.962 9.893 9.929 9.885 10.053 10.028
density functional B3LYP 11.251 11.134 11.185 11.100 11.296 11.311
Moller Plesset perturbation MP2 10.903 11.038 10.886 11.045 10.999 11.020
For descriptions of the methods (AM1, HF, MP2, ...) and basis sets (3-21G, 3-21G*, 6-31G, ...) see the glossary in section I.C. Predefined means the basis set used is determined by the method.