National Institute of Standards and Technology
Computational Chemistry Comparison and Benchmark DataBase
Release 22May 2022
NIST Standard Reference Database 101
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XXIOddities

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XVII.C.1. (III.D.6.)

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
composite G2 10.057
G3 10.053
G4 10.079
CBS-Q 9.977

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) 6-311+G(3df,2p) TZVP cc-pVDZ cc-pVTZ cc-pVQZ aug-cc-pVDZ aug-cc-pVTZ aug-cc-pVQZ daug-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 8.678 8.687
density functional BLYP 6.901 9.989 9.809 9.961 9.817 9.817 9.877 9.896 9.896 9.775     9.801 9.826          
B1B95 7.228   10.027 10.178 10.022 10.022 10.043 10.060 10.060 9.979     10.035 9.996     10.002    
B3LYP 7.110 10.235 10.034 10.201 10.043 10.043 10.082 10.099 10.099 9.998   10.071 10.039 10.035 10.028 10.095 10.043 10.030  
B3LYPultrafine         10.043                       10.043    
B3PW91 7.254 10.343 10.135 10.273 10.115 10.115 10.131 10.151 10.151 10.064     10.136 10.085          
mPW1PW91 7.210 10.315 10.101 10.249 10.088 10.088 10.105 10.130 10.130 10.034     10.106 10.053          
M06-2X     10.126   10.156           10.131                
PBEPBE 7.150 10.220 10.031 10.172 10.026 10.026 10.063 10.086 10.086 9.977     10.023 10.009          
PBE1PBE         10.072                            
HSEh1PBE   10.284     10.062   10.082             10.030          
TPSSh         10.051   10.070     9.997       10.022          
wB97X-D     10.107   10.083   10.096   10.111     10.081 11.202 10.047     10.049    
B97D3   10.152     9.937   9.973   9.999   9.929 9.961   9.919     9.929   9.927
STO-3G 3-21G 3-21G* 6-31G 6-31G* 6-31G** 6-31+G** 6-311G* 6-311G** 6-31G(2df,p) 6-311+G(3df,2p) TZVP cc-pVDZ cc-pVTZ cc-pVQZ aug-cc-pVDZ aug-cc-pVTZ aug-cc-pVQZ daug-cc-pVTZ
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 6.560 10.202 10.132 10.220 10.173 10.173 10.204 10.239 10.239 10.549     10.352 10.609     10.675    
MP3         9.725   9.839                        
MP3=FULL         9.716   9.741                        
MP4         9.995                 10.447          
B2PLYP         9.954                 10.082          
B2PLYP=FULLultrafine         9.954               10.006 10.081          
Configuration interaction CID         9.490                            
CISD         9.417                            
STO-3G 3-21G 3-21G* 6-31G 6-31G* 6-31G** 6-31+G** 6-311G* 6-311G** 6-31G(2df,p) 6-311+G(3df,2p) TZVP cc-pVDZ cc-pVTZ cc-pVQZ aug-cc-pVDZ aug-cc-pVTZ aug-cc-pVQZ daug-cc-pVTZ
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         9.410                            
CCSD(T)                         9.653 9.956   9.866 10.025    
CCSD(T)=FULL         9.506                            
STO-3G 3-21G 3-21G* 6-31G 6-31G* 6-31G** 6-31+G** 6-311G* 6-311G** 6-31G(2df,p) 6-311+G(3df,2p) TZVP cc-pVDZ cc-pVTZ cc-pVQZ aug-cc-pVDZ aug-cc-pVTZ aug-cc-pVQZ daug-cc-pVTZ

Ionization Energies in eV
Methods with effective core potentials (select basis sets)
CEP-31G CEP-31G* CEP-121G CEP-121G* LANL2DZ SDD cc-pVTZ-PP aug-cc-pVTZ-PP Def2TZVPP
hartree fock HF 8.870 8.743 8.845 8.736 8.947 8.903     8.675
density functional B3LYP 10.223 10.043 10.173 10.002 10.228 10.229     10.018
PBEPBE                 9.994
Moller Plesset perturbation MP2 10.206 10.282 10.260 10.309 10.252 10.246     10.598
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.