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XVII.C.1.

Calculated Ionization Energy for CS2 (Carbon disulfide)

Experimental Ionization Energy is 10.073 ± 0.005 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 10.079
CBS-Q 9.975

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 5.166 8.916 8.717 8.841 8.745 8.745 8.746 8.769 8.769 8.699 8.718 8.774 8.689 8.679 8.785 8.691
density functional SVWN   10.919         10.757                  
BLYP 6.901 9.989 9.809 9.962 9.817 9.817 9.877 9.896 9.896 9.775   9.801 9.826      
B1B95 7.130 3.783 10.061 10.256 10.021 10.073 10.097 10.125 10.125 10.023   10.086 9.996      
B3LYP 7.110 10.236 10.034 10.201 10.043 10.043 10.082 10.099 10.099 9.998 10.071 10.039 10.035   10.095 10.043
B3LYPultrafine         10.043                     10.043
B3PW91 7.254 10.342 10.135 10.273 10.115 10.115 10.131 10.151 10.151 10.064   10.136 10.085      
mPW1PW91 7.210 10.278 10.101 10.249 10.051 10.051 10.069 10.094 10.130 10.034   10.070 10.017      
M06-2X         10.151                      
PBEPBE 7.150 10.220 10.031 10.172 10.026 10.026 10.064 10.086 10.086 9.977   10.023 10.009      
PBE1PBE         10.072                      
HSEh1PBE         10.061                      
TPSSh             10.070                  
Moller Plesset perturbation MP2 6.565 10.199 10.130 10.219 10.175 10.175 10.207 10.237 10.237 10.550 10.276 10.351 10.617   10.575 10.686
MP2=FULL   10.202     10.173 10.173 10.204 10.239 10.239     10.352 10.609     10.675
MP3         9.725   9.725                  
MP3=FULL         9.716   9.741                  
MP4         9.991               10.447      
B2PLYP         9.954               10.082      
Configuration interaction CID         9.490                      
CISD         9.417                      
Quadratic configuration interaction QCISD   9.347     9.415 9.415 9.444 9.476 9.476     9.553 9.815      
QCISD(T)         9.503                      
Coupled Cluster CCD         9.671             9.822        
CCSD         9.405                      
CCSD(T)                       9.653 9.956   9.866 10.025
CCSD(T)=FULL         9.506                      

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 8.870 8.743 8.845 8.736 8.947 8.903
density functional B3LYP 10.223 10.043 10.173 10.002 10.228 10.229
Moller Plesset perturbation MP2 10.206 10.282 10.260 10.309 10.252 10.246
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.