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Computational Chemistry Comparison and Benchmark DataBase
Release 17bSeptember 2015
NIST Standard Reference Database 101
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III.D.6.a. (XVII.D.)

Calculated Electron Affininty for BS (boron 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  
PM6  
composite G2 2.399
G3 2.389
G4 2.388
CBS-Q 2.352

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 -4.916 1.083 0.824 0.987 0.760 0.760 1.319 1.172 1.172 0.769 1.255 0.974 1.127 1.196 1.356 1.283 1.264
density functional LSDA -3.336 5.322 2.186 2.258 2.113 2.113 2.832 2.615 2.615 2.165   2.348 2.618   2.861    
SVWN   2.363     2.113   2.832       2.750            
BLYP -3.916 1.677 1.511 1.585 1.440 1.440 2.219 1.952 1.952 1.495   1.653 1.940        
B1B95 -3.691 4.517 1.650 1.738 1.570 1.560 2.192 1.994 1.994 1.597   1.783 1.986   2.233    
B3LYP -3.674 1.933 1.745 1.835 1.670 1.670 2.366 2.147 2.147 1.714 2.265 1.885 2.132 2.222 2.390 2.338 2.325
B3LYPultrafine         1.670                     2.338  
B3PW91 -3.677 1.964 1.769 1.839 1.669 1.669 2.256 2.083 2.083 1.692   1.883 2.067        
mPW1PW91 -3.716 1.964 1.738 1.811 1.660 1.660 2.251 2.068 2.044 1.655   1.873 2.051        
M06-2X     1.606   1.606                        
PBEPBE -3.859 1.806 1.629 1.687 1.535 1.535 2.231 1.993 1.993 1.568   1.747 1.980        
PBE1PBE         1.614                        
HSEh1PBE   1.901     1.600   2.213           2.011        
TPSSh         1.614   2.194     1.631     2.001        
wB97X-D     1.829   1.734       2.167       2.148     2.321  
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 -5.098 1.146 1.071 1.061 1.150 1.150 1.886 1.704 1.704 1.527 1.858 1.544 1.984   2.161 2.242  
MP2=FULL -5.101 1.148     1.142 1.142 1.880 1.707 1.707     1.542          
MP3         1.276                        
MP3=FULL         1.265   1.957                    
MP4         1.274               2.123        
B2PLYP         1.438               2.016        
Configuration interaction CID         1.211     1.728                  
CISD         1.168                        
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   1.150     1.224 1.224 1.913 1.775 1.775     1.617 2.020        
QCISD(T)         1.202                        
Coupled Cluster CCD         1.316     1.861       1.707          
CCSD         1.246                        
CCSD(T)                         2.050        
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 1.435 1.196 1.476 1.228 1.240 1.195
density functional B3LYP 2.297 2.113 2.337 2.156 2.106 2.054
Moller Plesset perturbation MP2 1.578 1.666 1.684 1.768 1.341 1.314
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.