National Institute of Standards and Technology
Computational Chemistry Comparison and Benchmark DataBase
Release 17bSeptember 2015
NIST Standard Reference Database 101
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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 HCCF (Fluoroacetylene)

Experimental Ionization Energy is 11.26 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 AM1  
PM3  
composite G2 11.226
G3 11.219
G4 11.239
CBS-Q 11.243

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 8.368 10.368 10.368 10.319 9.764 9.760 9.901 9.886 9.889 9.637   9.823 9.807 9.808 9.840 9.815
density functional LSDA 9.641 11.758 11.758 11.773 11.451 11.453 11.706 11.734 11.739 11.433   11.560 11.717   11.696  
SVWN                     11.772          
BLYP 8.797 10.801 10.801 10.846 10.520 10.521 10.832 10.809 10.816 10.493   10.645 10.816      
B1B95 9.250 11.180 11.180 11.177 10.702 10.789 11.000 10.980 10.984 10.737   10.878 10.860     10.883
B3LYP 9.179 11.150 11.150 11.170 10.791 10.791 11.047 11.039 11.044 10.745   10.898 11.024   11.030 11.052
B3LYPultrafine                               11.052
B3PW91 9.258 11.246 11.246 11.218 10.825 10.825 11.024 11.024 11.029 10.765   10.912 10.987      
mPW1PW91 9.262 11.240 11.240 11.208 10.799 10.799 11.001 10.987 10.991 10.733   10.884 10.952      
M06-2X     10.968                          
PBEPBE 8.969 11.005 11.005 11.013 10.670 10.671 10.933 10.906 10.911 10.629   10.780 10.901      
HSEh1PBE   11.193         10.965           10.927      
TPSSh         10.674   10.884     10.620     10.852      
wB97X-D     11.271   10.812       11.015       10.945     10.964
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 9.198 11.138 11.138 11.304 10.918 10.939 11.153 11.103 11.128 11.034   11.049 11.290   11.243  
MP2=FULL 9.198 11.140 11.140 11.306 10.922 10.944 11.157 11.113 11.138 11.042   11.054 11.309      
MP3         10.715                      
MP3=FULL         10.719   10.927                  
MP4   10.962     10.768       10.985              
B2PLYP         10.772               11.041      
Configuration interaction CID   10.877 10.877 10.952 10.524     10.674                
CISD   10.819 10.819 10.881 10.497     10.651                
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   10.855 10.855 10.898 10.639 10.658 10.860 10.817 10.843 10.753   10.748        
QCISD(T)         10.707                      
Coupled Cluster CCD   11.025 11.025 11.151 10.730 10.749 10.937 10.895 10.919 10.824   10.841        
CCSD         10.668                      
CCSD(T)         10.714                      
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 10.230 9.669 10.412 9.868 10.446 10.450
density functional B3LYP 11.140 10.734 11.273 10.905 11.362 11.350
Moller Plesset perturbation MP2 11.409 10.945 11.492 11.069 11.520 11.521
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.