National Institute of Standards and Technology
Computational Chemistry Comparison and Benchmark DataBase
Release 17bSeptember 2015
NIST Standard Reference Database 101
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IIExperimental data
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XVEntropy data
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XVIIIon data
XVIIIBad calculations
XIXIndex of properties
XXH-bond dimers
XXIOddities

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XVII.C.1. (III.D.6.)

Calculated Ionization Energy for SF2 (sulfur difluoride)

Experimental Ionization Energy is 10.08 eV
Please note! These calculated ionizataion 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.

Ionization Energies in eV
Methods with predefined basis sets
semi-empirical PM6  
composite G2 10.175
G3 10.158
G4 10.114
CBS-Q 10.099

Ionization Energies 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
hartree fock HF   10.260 9.391 10.812 9.285 9.285 9.531 9.530 9.530 8.926 9.507 9.593 9.094 9.053 9.572  
density functional LSDA 6.752 10.525 10.006 11.190 10.227 10.227 10.703 10.590 10.590 10.056   10.440 10.413   10.728  
SVWN   10.525     10.227   10.703       10.697          
BLYP   9.807 9.334 10.465 9.573 9.573 10.111 9.949 9.949 9.399   9.769 9.764      
B1B95         9.945                     9.970
B3LYP   10.370 9.775 11.015 9.929 9.929 10.378 10.264 10.264 9.706 10.356 10.152 10.022   10.396 10.130
B3LYPultrafine         9.929                     10.130
B3PW91   10.418 9.802 11.031 9.910 9.910 10.298 10.233 10.233 9.684   10.151 9.960      
mPW1PW91   10.459 9.813   9.904 9.904 10.287 10.224 10.224 9.668   10.147 9.930      
M06-2X     10.089   10.089                      
PBEPBE   9.929 9.431 10.564 9.628 9.628 10.109 9.980 9.980 9.454   9.840 9.771      
PBE1PBE         9.852                      
HSEh1PBE   10.396     9.854   10.244           9.890      
TPSSh         9.795   10.201     9.584     9.866      
wB97X-D     9.876   9.953       10.273       9.964     10.037
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
Moller Plesset perturbation MP2   9.984 9.407 10.754 9.607 9.607 10.042 9.853 9.853 9.584 10.002 9.876 9.870   10.197 10.050
MP2=FULL   9.983 9.404 10.751 9.593 9.593 10.026 9.858   9.560   9.872 9.864     10.032
MP3=FULL         9.746   10.122                  
MP4   9.894     9.579               9.907      
B2PLYP         9.757               9.891      
Configuration interaction CID   10.131 9.536 10.809 9.625     9.855                
CISD   10.052 9.470 10.711 9.581     9.820                
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
Quadratic configuration interaction QCISD   9.877 9.411 10.453 9.604 9.604 10.020 9.865   9.623   9.885 9.885      
QCISD(T)         9.591                      
Coupled Cluster CCD   10.115 9.583 10.826 9.739 9.739 10.130 9.984       10.026 9.995      
CCSD         9.652                      
CCSD(T)                       9.874 9.905   10.207 10.090
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

Ionization Energies in eV
Methods with effective core potentials (select basis sets)
CEP-31G CEP-31G* CEP-121G CEP-121G* LANL2DZ SDD
hartree fock HF   9.553 11.031 9.443 11.147 11.017
density functional B3LYP 11.474 10.270 11.354 10.193 11.386 11.289
Moller Plesset perturbation MP2 11.428 10.022 11.252 9.961 11.227 11.077
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.