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Release 17bSeptember 2015
NIST Standard Reference Database 101
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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 AM1  
PM3  
PM6  
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) TZVP cc-pVDZ cc-pVTZ cc-pVQZ aug-cc-pVDZ aug-cc-pVTZ aug-cc-pVQZ
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
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  
SVWN   2.146     1.846   2.157       1.963            
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 6.805 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     96.435   1.466                        
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   0.836           1.473        
TPSSh         1.507   1.742     1.408     1.482        
wB97X-D     1.384   1.548       1.771       1.510     1.697  
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 -5.840 1.713 0.969 1.845 1.213 1.226 1.521 1.443 1.460 1.197 1.319 1.132 1.482 1.499 1.550 1.782 1.632
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 1.583     1.587
MP3         1.202                        
MP3=FULL         1.023                        
MP4         1.139       1.111       1.261        
B2PLYP         1.190               1.301        
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) TZVP cc-pVDZ cc-pVTZ cc-pVQZ aug-cc-pVDZ aug-cc-pVTZ aug-cc-pVQZ
Quadratic configuration interaction QCISD   1.172 0.728 1.321 0.937 0.924 1.236 1.198 1.206 1.229   0.861 1.316        
QCISD(T)                       0.748 1.235   1.470 1.550  
Coupled Cluster CCD     0.857 1.370 1.183 1.023 1.308 1.416 1.289 1.286   0.913 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) 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 1.416 1.180 1.464 1.229 1.229 1.152
density functional B3LYP 2.028 1.571 2.029 1.581 1.831 1.714
Moller Plesset perturbation MP2 1.871 1.477 1.975 1.503 1.591 1.578
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.