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Computational Chemistry Comparison and Benchmark DataBase
Release 18October 2016
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 AM1  
PM3  
PM6  
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) TZVP cc-pVDZ cc-pVTZ cc-pVQZ aug-cc-pVDZ aug-cc-pVTZ aug-cc-pVQZ
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
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  
SVWN   2.070     2.200   2.976       2.728            
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 4.299 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     66.872   1.837                        
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     1.581     1.880        
wB97X-D     1.538   1.791   2.414   2.233   2.180 2.414 1.977     2.288  
B97D3   1.503     1.569       2.087             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) TZVP cc-pVDZ cc-pVTZ cc-pVQZ aug-cc-pVDZ aug-cc-pVTZ aug-cc-pVQZ
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        
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) TZVP cc-pVDZ cc-pVTZ cc-pVQZ aug-cc-pVDZ aug-cc-pVTZ aug-cc-pVQZ
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) 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 1.860 1.151 1.857 1.180 1.661 1.557
density functional B3LYP 2.552 2.049 2.549 2.075 2.311 2.204
Moller Plesset perturbation MP2 2.074 1.704 2.126 1.781 1.798 1.727
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.