National Institute of Standards and Technology
Computational Chemistry Comparison and Benchmark DataBase
Release 17bSeptember 2015
NIST Standard Reference Database 101
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III.D.6.a. (XVII.D.)

Calculated Electron Affininty for CS (carbon monosulfide)

Experimental Electron Affinity is 0.205 ± 0.021 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 G2 -0.019
G3 0.069
G4 0.056

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 aug-cc-pVQZ
hartree fock HF -7.094 -0.055 -0.582 0.075 -0.537 -0.537 -0.102 -0.296 -0.296 -0.576 -0.240 -0.558 -0.351 -0.250 -0.076 -0.124 -0.139
density functional LSDA -5.476 3.346 -0.121 0.262 -0.023 -0.023 0.686 0.356 0.356 0.014   0.024 0.392   0.735    
SVWN   0.124         0.686       0.502            
BLYP   -0.473 -0.740 -0.321 -0.621 -0.621 0.144 -0.215 -0.215 -0.596   -0.602 -0.224        
B1B95 -5.694 2.646 -0.572 -0.143 -0.486 -0.523 0.076 -0.215 -0.215 -0.511   -0.486 -0.174   0.152 0.130  
B3LYP -5.597 -0.124 -0.436 0.019 -0.343 -0.343 0.313 0.012 0.012 -0.332 0.117 -0.324 0.001 0.136 0.346 0.324 0.323
B3LYPultrafine         -0.343                     0.324  
B3PW91   0.004 -0.304 0.100 -0.254 -0.254 0.301 0.039 0.039 -0.246   -0.217 0.049        
mPW1PW91 -6.420 0.054 -0.292 0.123 -0.220 -0.220 0.328 0.066 0.041 -0.240   -0.185 0.070        
M06-2X     -0.457   -0.457                        
PBEPBE   -0.278 -0.537 -0.162 -0.451 -0.451 0.234 -0.100 -0.100 -0.427   -0.416 -0.092        
PBE1PBE         -0.280                        
HSEh1PBE   -0.023     -0.284   0.284           0.019        
TPSSh         -0.292   0.259     -0.283     0.006        
wB97X-D     -0.353   -0.308       -0.022       -0.026     0.245  
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 aug-cc-pVQZ
Moller Plesset perturbation MP2   -1.164 -1.371 -1.002 -1.207 -1.207 -0.583 -0.856 -0.856 -0.859 -0.727 -1.032 -0.537   -0.251 -0.162  
MP2=FULL   -1.166 -1.376 -1.005 -1.214 -1.214 -0.588 -0.859 -0.859 -0.875   -1.037 -0.553        
MP3         -0.969                        
MP3=FULL         -0.975   -0.378                    
MP4   -1.318     -1.284               -0.536        
B2PLYP         -0.704               -0.249        
Configuration interaction CID   -0.715 -1.060 -0.536 -0.918     -0.594                  
CISD   -0.740 -1.073 -0.570 -0.934     -0.605                  
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 aug-cc-pVQZ
Quadratic configuration interaction QCISD   -0.866 -1.164 -0.699 -1.009 -1.009 -0.376 -0.655 -0.655 -0.627   -0.836 -0.309        
QCISD(T)         -1.107             -0.937 -0.380        
Coupled Cluster CCD   -0.813 -1.141 -0.627 -0.984 -0.984 -0.394 -0.642       -0.828 -0.324        
CCSD         -0.983                        
CCSD(T)                       -0.933 -0.378        
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 aug-cc-pVQZ

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 0.384 -0.222 0.423 -0.209 0.189 0.089
density functional B3LYP 0.477 0.109 0.497 0.122 0.254 0.144
Moller Plesset perturbation MP2 -0.626 -0.750 -0.585 -0.720 -0.842 -0.941
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.