National Institute of Standards and Technology
Computational Chemistry Comparison and Benchmark DataBase
Release 18October 2016
NIST Standard Reference Database 101
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XIXIndex of properties
XXH-bond dimers
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III.D.6.a. (XVII.D.)

Calculated Electron Affininty for CS2 (Carbon disulfide)

Experimental Electron Affinity is 0.79998 eV
Please note! These calculated electron affinity 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

Electron Affinities in eV
Methods with predefined basis sets
semi-empirical PM3  
PM6  
composite CBS-Q 0.479

Electron Affinities 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 -5.032 0.637 0.086 0.827 0.218 0.218 0.447 0.383 0.383 0.087 0.314 0.090 0.198 0.267 0.468 0.360
density functional LSDA -4.907 7.153 0.289 0.798 0.476 0.476 0.889 0.784 0.784 0.429   0.414 0.662   0.972  
SVWN   0.649     0.476   0.889                  
BLYP -5.354 0.100 -0.282 0.263 -0.078 -0.078 0.392 0.265 0.265 -0.134   -0.171 0.091      
B1B95 -4.914 6.175 -0.102 0.399 0.067 0.015 0.335 0.233 0.233 -0.053   -0.046 0.151   0.449  
B3LYP -4.987 0.443 0.039 0.605 0.218 0.219 0.603 0.507 0.507 0.146 0.432 0.130 0.342   0.661 0.574
B3LYPultrafine         0.218                     0.574
B3PW91 -4.906 0.549 0.149 0.663 0.282 0.282 0.582 0.499 0.499 0.208   0.228 0.370      
mPW1PW91 -4.883 0.612 0.169 0.692 0.336 0.336 0.636 0.547 0.511 0.221   0.279 0.412   0.668  
M06-2X     -106.375   0.220                      
PBEPBE -5.248 0.273 -0.102 0.400 0.070 0.070 0.473 0.355 0.355 0.015   0.003 0.204   0.538 0.465
PBEPBEultrafine         0.070                      
PBE1PBE         0.269                      
HSEh1PBE   0.517     0.256               0.343      
TPSSh         0.224   0.526     0.150     0.309      
wB97X-D     0.210   0.338   0.631   0.542   0.494 0.631 0.391     0.569
B97D3   0.310     0.059       0.342             0.411
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
Moller Plesset perturbation MP2 -6.902 -0.523 -0.789 -0.312 -0.617 -0.616 -0.233 -0.336 -0.336 -0.378 -0.358 -0.577 -0.197   0.117 0.106
MP2=FULL   -0.530     -0.636 -0.636 -0.255 -0.347 -0.347     -0.594 -0.245   0.100 0.060
MP3         -0.286   -0.286                  
MP3=FULL         -0.304   0.049                  
MP4         -0.582               -0.100      
B2PLYP         -0.098               0.126      
Configuration interaction CID         -0.182                      
CISD         -0.177                      
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
Quadratic configuration interaction QCISD   -0.062     -0.235 -0.235 0.153 0.038 0.038     -0.197 0.213      
QCISD(T)         -0.381                      
Coupled Cluster CCD         -0.266             -0.238        
CCSD         -0.221                      
CCSD(T)         -0.376             -0.340 0.102   0.422 0.428
CCSD(T)=FULL         -0.395             -0.357 0.051   0.405 0.377
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

Electron Affinities in eV
Methods with effective core potentials (select basis sets)
CEP-31G CEP-31G* CEP-121G CEP-121G* LANL2DZ SDD
hartree fock HF 0.997 0.399 1.039 0.401 0.753 0.637
density functional B3LYP 0.888 0.521 0.911 0.513 0.586 0.459
Moller Plesset perturbation MP2 -0.077 -0.290 -0.021 -0.276 -0.482 -0.526
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.