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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 AM1  
PM3  
PM6  
composite G2 2.569
G3 2.596
G3B3 2.591
G4 2.550
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 2.638 2.638 3.169 2.773 2.773 3.122 3.194 3.194 2.657   2.560 2.844   3.113 3.059    
SVWN   3.115     2.773   3.122                      
BLYP -2.844 2.329 1.902 2.412 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 2.383    
B3LYP -2.492 2.682 2.179 2.735 2.300 2.300 2.644 2.697 2.697 2.168 2.435 39.644 39.873 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   39.858 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          
PBE1PBE         2.278                          
HSEh1PBE         2.267                          
TPSSh             2.526                      
Moller Plesset perturbation MP2 -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  
MP2=FULL -3.436 2.330 1.768 2.393 1.904 1.904 2.197 2.232 2.232 2.148   1.828 2.251 2.478     2.621 2.228
MP3         1.881                          
MP3=FULL         1.878   2.155                      
MP4   2.317     1.859       2.189       2.236          
B2PLYP         2.115                          
Configuration interaction CID   2.310 1.693 2.368 1.805     2.092                    
CISD   2.227 1.680 2.299 1.790     2.080                    
Quadratic configuration interaction QCISD   2.163 1.714 2.262 1.836 1.836 2.122 2.147 2.147 2.070   1.758 2.166          
QCISD(T)         1.830             1.740 2.190   2.462 2.505    
Coupled Cluster CCD   2.331 1.749 2.399 1.877 1.877 2.151 2.181 2.181 2.123   1.802 2.218   2.467 2.491    
CCSD         1.845                          
CCSD(T)                       1.746 2.197   2.468 2.511    
CCSD(T)=FULL         1.834                          

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 MP2 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.