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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  
PM6  
composite 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    
SVWN   2.146     1.846   2.157                    
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    
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                        
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         1.466                        
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         1.503                        
TPSSh             1.742                    
Moller Plesset perturbation MP2 -5.840 1.713 0.969 1.845 1.226 1.226 1.521 1.460 1.460 1.197 1.319 1.132 1.482 1.638 1.808 1.782 1.773
MP2=FULL   1.717     1.211 1.211 1.506 1.454 1.454     1.121   1.615      
MP3         1.202                        
MP3=FULL         1.023                        
MP4         1.139               1.459        
B2PLYP         1.190               1.301        
Configuration interaction CID         1.195     1.416                  
CISD         1.125                        
Quadratic configuration interaction QCISD   1.172     0.937 0.937 1.236 1.198       0.861          
Coupled Cluster CCD         1.183     1.416       1.087          
CCSD         0.937                        
CCSD(T)                         1.271        

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.