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Release 22May 2022
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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
composite G2 2.568
G3 2.596
G3B3 2.591
G4 2.550
CBS-Q 2.628
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 cc-pV(T+d)Z daug-cc-pVTZ
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 1.339 1.546
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 3.059      
BLYP -2.844 2.834 1.902 2.829 2.043 2.043 2.471 2.510 2.510 1.925     1.822 2.112            
B1B95 -2.428   2.111 2.672 2.204 2.204 2.479 2.529 2.529 2.071     2.025 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 2.097 2.322 2.415 2.626 2.549 2.527 2.270  
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 2.771 2.225 2.773 2.306 2.306 2.566 2.606 2.606 2.159     2.132 2.266            
M06-2X     2.314   2.437           2.581                  
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   2.724     2.267   2.539             2.234            
TPSSh         2.261   2.526     2.116       2.232            
wB97X-D     2.296   2.369   2.634   2.681     2.454 2.634 2.340     2.526      
B97D3   2.506     2.135   2.486   2.532   2.362 2.278   2.164     2.395     2.394
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 cc-pV(T+d)Z daug-cc-pVTZ
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 2.018  
MP3         1.881                              
MP3=FULL         1.878   2.155                          
MP4   2.317     1.859       2.189         2.236            
B2PLYP         2.115                 2.231            
B2PLYP=FULLultrafine         2.114               1.951 2.226     2.484      
Configuration interaction CID   2.310 1.693 2.368 1.805     2.092                        
CISD   2.227 1.681 2.299 1.790     2.080                        
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 cc-pV(T+d)Z daug-cc-pVTZ
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                              
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 cc-pV(T+d)Z 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 2.182 1.529 2.206 1.565 1.982 1.906     1.366
density functional B3LYP 2.828 2.373 2.819 2.375 2.665 2.544     2.282
PBEPBE                 2.139
Moller Plesset perturbation MP2 2.392 2.009 2.468 2.086 2.206 2.122     2.242
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.