National Institute of Standards and Technology
Computational Chemistry Comparison and Benchmark DataBase
Release 17bSeptember 2015
NIST Standard Reference Database 101
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XVII.C.1. (III.D.6.)

Calculated Ionization Energy for FO (Oxygen monofluoride)

Experimental Ionization Energy is 12.77 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  
PM6  
composite G2 12.718
G3 12.732
G3B3 12.738
G4 14.473
CBS-Q 12.804

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 aug-cc-pVQZ cc-pV(T+d)Z
hartree fock HF 9.182 11.915 11.915   11.938 11.938 12.027 12.878 11.966 11.722 11.940 11.983 11.803 11.780 11.927 11.818 11.785 11.803
density functional SVWN   13.039         13.251       13.192              
BLYP 9.138 12.349 12.349 12.903 12.351 12.351 12.751 12.593 12.593 12.211   12.367 12.550         12.550
B1B95 9.778 13.030 13.030 13.383 12.529 12.640 12.750 12.789 12.789 12.364   12.663 12.562   12.674 12.614   12.562
B3LYP 9.778 12.958 12.958 13.385 12.718 12.718 13.023 12.904 12.904 12.556 12.958 12.734 12.824 12.845 12.932 12.894 12.872 12.824
B3LYPultrafine         12.718                     15.032    
B3PW91 9.790 13.023 13.023 13.349 12.645 12.645 12.880 12.800 12.800 12.480   12.676 12.687         12.687
mPW1PW91 9.853 13.035 13.066 13.360 12.601 12.601 12.836 12.742 12.768 12.457   12.634 12.630         12.630
M06-2X     -13.015   12.714                          
PBEPBE 9.160 12.451 12.451 12.916 12.313 12.313 12.653 12.519 12.519 12.175   12.347 12.461         12.461
PBE1PBE         12.549                          
HSEh1PBE   12.993     12.566   12.807           12.616          
TPSSh         12.530   12.780     12.370     12.600          
wB97X-D     13.114   12.652       12.782       12.609     12.644    
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 cc-pV(T+d)Z
Moller Plesset perturbation MP2 8.125 12.722 12.722 13.202 12.459 11.988 12.286 12.470 11.952 12.414 12.544 11.930 12.638 12.188 12.207 12.763 12.247 12.638
MP2=FULL 8.125 12.724 12.724 13.204 12.459 11.984 12.281 11.951 11.951 12.412   11.931 12.630 12.183 14.094   12.233  
MP3         12.575                          
MP3=FULL         12.574   12.763                      
MP4   12.551     11.979       12.344       12.539          
B2PLYP         12.488               12.613          
Configuration interaction CID   12.795 12.795 13.082 11.956     12.473                    
CISD   12.441 12.441 12.834 12.325     12.354                    
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 cc-pV(T+d)Z
Quadratic configuration interaction QCISD   12.062 12.062 12.581 12.176 12.176 12.411 12.255 12.255 12.220   12.166 12.434         12.434
QCISD(T)         12.257             12.216 12.469   12.513 12.614    
Coupled Cluster CCD   12.807 12.807 13.122 12.547 12.547 12.345   12.558 12.525   12.486 12.719   12.715 12.827    
CCSD         12.336                          
CCSD(T)         12.297             12.250 12.512 12.650 12.543 12.654 12.706 12.512
CCSD(T)=FULL         12.297                 12.659     12.712  
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 cc-pV(T+d)Z

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   11.979   11.917    
density functional B3LYP 13.498 12.901 13.438 12.903 13.452 13.434
Moller Plesset perturbation MP2 13.214 12.142 13.162 12.143 13.070 13.266
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.