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III.D.6.a. (XVII.D.)

Calculated Electron Affininty for PS (phosphorus sulfide)

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.
Electron Affinities in eV
Methods with predefined basis sets
semi-empirical PM3  
composite G2 1.533
G3 1.598
G3B3 1.537
G4 1.509
CBS-Q 1.587

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) 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 -4.417 1.277 1.011 1.380 1.139 1.139 1.348 1.343 1.343 1.058   1.151 0.934 1.098 1.190 1.338 1.283 1.266 1.283
density functional LSDA -4.193 7.763 1.673 2.222 1.846 1.846 2.157 2.156 2.156 1.764     1.637 1.888   2.149 2.104    
BLYP -4.830 1.434 0.966 1.528 1.163 1.163 1.543 1.518 1.518 1.087     0.939 1.205          
B1B95 -4.416   1.189 1.791 1.357 1.338 1.602 1.583 1.583 1.241     1.144 1.327   1.600 1.541    
B3LYP -4.430 1.796 1.267 1.876 1.448 1.448 1.762 1.748 1.748 1.355   1.537 1.231 1.453 1.557 1.743 1.686 1.666  
B3LYPultrafine         1.449                       1.687    
B3PW91 -4.296 1.962 1.428 1.996 1.564 1.564 1.799 1.790 1.790 1.464     1.377 1.542          
mPW1PW91 -4.268 2.019 1.441 2.023 1.604 1.604 1.840 1.820 1.792 1.471     1.416 1.571          
M06-2X     1.304   1.466           1.611                
PBEPBE -4.632 1.697 1.222 1.757 1.386 1.386 1.694 1.673 1.673 1.302     1.181 1.393          
PBE1PBE         1.555                            
HSEh1PBE   0.850     1.503   1.788             1.473          
TPSSh         1.507   1.742     1.408       1.482          
wB97X-D     1.384   1.547   1.792   1.770     1.594 0.690 1.509     1.696    
B97D3   1.702     1.354   1.656   1.633   1.561 1.448   1.377     1.602   1.608
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 -5.840 1.713 0.969 1.845 0.950 1.226 1.521 1.221 1.460 1.197   1.319 1.132 1.482 1.465 1.521 1.782 1.598  
MP2=FULL -5.857 1.717 0.774 1.149 1.211 1.211 1.506 1.454 1.454 1.186     1.121 1.260 1.454     1.587  
MP3         1.202                            
MP3=FULL         1.023                            
MP4         1.139       1.111         1.261          
B2PLYP         1.190                 1.301          
B2PLYP=FULLultrafine         1.187               1.016 1.296     1.553    
Configuration interaction CID   1.617 0.951 1.460 1.195     1.416                      
CISD     0.918 1.435 1.125     1.319                      
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   1.172 0.728 1.321 0.937 0.928 1.236 1.198 1.206 1.229     0.861 1.316          
QCISD(T)         0.847               0.748 1.235   1.470 1.550    
Coupled Cluster CCD   1.632 0.857 1.370 1.183 1.023 1.308 1.416 1.289 1.286     0.921 1.364   1.572 1.635    
CCSD         0.937                            
CCSD(T)                         0.758 1.271   1.508 1.559    
CCSD(T)=FULL         0.841                            
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

Electron Affinities 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 1.416 1.180 1.464 1.229 1.229 1.152     1.091
density functional B3LYP 2.028 1.571 2.029 1.581 1.831 1.714     1.435
PBEPBE                 1.377
Moller Plesset perturbation MP2 1.871 1.477 1.975 1.503 1.591 1.578     1.285
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.