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Release 22May 2022
NIST Standard Reference Database 101
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III.D.6.a. (XVII.D.)

Calculated Electron Affininty for SF (Monosulfur monofluoride)

Experimental Electron Affinity is 2.285 ± 0.006 eV
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.
original data displayed. press to display differences
differences displayed. press to display original data
Electron Affinities in eV
Methods with predefined basis sets
semi-empirical PM3  
composite G3 2.334
G3B3 2.337
G4 2.314
CBS-Q 2.335
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 daug-cc-pVTZ
hartree fock HF -5.153 1.115 0.749 1.544 0.917 0.917 1.375 1.277 1.278 0.762   1.173 0.918 0.941 1.035 1.384 1.180 1.150 1.176
density functional LSDA -4.283 5.129 1.830 2.621 2.200 2.200 2.976 2.761 2.761 2.141     2.137 2.533   2.987 2.902    
BLYP -4.966 1.300 1.077 1.850 1.464 1.464 2.323 2.053 2.053 1.402     1.383 1.794          
B1B95 -4.319   1.334 2.058 1.646 1.593 2.221 2.036 2.036 1.512     1.563 1.846   2.296      
B3LYP -4.506 1.670 1.409 2.179 1.729 1.729 2.454 2.249 2.249 1.647   2.194 1.673 1.984 2.133 2.463 2.350 2.327  
B3LYPultrafine         1.728                            
B3PW91 -4.407 1.757 1.484 2.221 1.756 1.756 2.379 2.208 2.208 1.666     1.728 1.959          
mPW1PW91 -4.392 1.786 1.472 2.212 1.760 1.760 2.372 2.200 2.172 1.634     1.734 1.941          
M06-2X     1.587   1.837           2.302                
PBEPBE -4.815 1.473 1.235 1.990 1.581 1.581 2.352 2.108 2.108 1.513     1.524 1.850          
PBE1PBE         1.699                            
HSEh1PBE   1.706     1.694   2.325             1.885          
TPSSh         1.669   2.310     1.580       1.880          
wB97X-D     1.538   1.791   2.415   2.233     2.180 2.068 1.977     2.288    
B97D3   1.505     1.569   2.313   2.088   2.176 2.038   1.833     2.216   2.216
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 daug-cc-pVTZ
Moller Plesset perturbation MP2 -5.370 1.216 1.026 1.732 1.354 1.354 2.006 1.767 1.767 1.584   1.764 1.390 1.842 2.110 2.268 2.274 2.324  
MP2=FULL -5.375 1.218 1.026 1.733 1.349 1.349 2.000 1.770 1.770 1.570     1.391 1.839 2.110     2.322  
MP3         1.380                            
MP3=FULL         1.370   1.966                        
MP4   1.208     1.324       1.740         1.844          
B2PLYP         1.549                 1.864          
B2PLYP=FULLultrafine         1.547               1.526 1.862     2.250    
Configuration interaction CID   1.250 0.998 1.747 1.280     1.652                      
CISD   1.205 0.963 1.707 1.256     1.637                      
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 daug-cc-pVTZ
Quadratic configuration interaction QCISD   1.183 0.967 1.699 1.308 1.308 1.947 1.715 1.715 1.541     1.348 1.783          
QCISD(T)         1.317               1.339 1.815   2.244 2.251    
Coupled Cluster CCD   1.276 1.044 1.789 1.365 1.364 1.966 1.755 1.755 1.597     1.401 1.830   2.223 2.209    
CCSD         1.329                            
CCSD(T)                         1.346 1.822   2.247 2.255    
CCSD(T)=FULL         1.314                            
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 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 1.860 1.151 1.857 1.180 1.661 1.557     0.951
density functional B3LYP 2.552 2.049 2.549 2.075 2.311 2.204     2.022
PBEPBE                 1.898
Moller Plesset perturbation MP2 2.074 1.704 2.126 1.781 1.798 1.727     1.889
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.