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

Calculated Electron Affininty for SCl (sulfur monochloride)

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 CBS-Q 2.630
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 cc-pV(T+d)Z
hartree fock HF -3.271 2.073 1.472 2.154 1.531 1.531 1.723 1.766 1.766 1.339 1.547 1.364 1.392 1.454 1.689 1.548 1.522 1.363
density functional LSDA -2.161 9.359 2.638 3.169 2.773 2.773 3.122 3.193 3.193 2.657   2.560 2.844   3.113      
SVWN   3.115         3.122                      
BLYP -2.844   1.902   2.043 2.043 2.471 2.510 2.510 1.925   1.822 2.112          
B1B95 -2.224 8.129 2.126 2.658 2.204 2.202 2.479 2.515 2.515 2.074   2.024 2.181   2.466      
B3LYP -2.492 2.682 2.179 2.735 2.299 2.300 2.644 2.697 2.697 2.168 2.435 2.097 2.322 2.415 2.626 2.549 2.527 2.293
B3LYPultrafine         2.299                          
B3PW91 -2.418 2.773 2.245 2.780 2.329 2.329 2.590 2.643 2.643 2.188   2.154 2.304          
mPW1PW91 -2.430 2.801 2.225 2.773 2.336 2.336 2.596 2.635 2.606 2.159   2.162 2.296          
M06-2X         2.437                          
PBEPBE -2.717 2.515 2.049 2.560 2.166 2.166 2.518 2.552 2.552 2.035   1.962 2.177          
HSEh1PBE         2.267                          
Moller Plesset perturbation MP2FC -3.431 2.326 1.767 2.390 1.904 1.904 2.197 2.234 2.234 2.157 2.029 1.827 2.262 2.482 2.534 2.574 2.626  
MP2FU   2.330     1.904 1.904 2.197 2.232 2.232     1.828   2.478       2.228
MP3         1.881                          
MP4         1.859               2.236          
B2PLYP         2.115   2.436                      
Configuration interaction CID         1.805     2.092                    
CISD         1.790                          
Quadratic configuration interaction QCISD   2.163     1.836 1.836 2.122 2.147 2.147     1.758 2.166          
QCISD(T)         1.830                          
Coupled Cluster CCD         1.877     2.181       1.801            
CCSD         1.845                          
CCSD(T)                       1.746 2.197   2.468 2.511    
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 2.182 1.529 2.206 1.565 1.982 1.906
density functional B3LYP 2.828 2.373 2.819 2.375 2.665 2.544
Moller Plesset perturbation MP2FC 2.392 2.009 2.468 2.086 2.206 2.122
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.