return to home page Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
You are here: Home > Ions > Energy > Calculated Ionization Energy OR Calculated > Energy > Ion > Calculated Ionization Energy

Calculated Ionization Energy for CH2F (fluoromethyl radical)

20 09 09 14 00
Experimental Ionization Energy is 9.04 ± 0.01 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.

Ionization Energies in eV
Methods with predefined basis sets
composite G2 9.009
G3 9.104
G3B3 9.112
G4 9.119
CBS-Q 9.071

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) 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 7.148 8.898 8.898 9.120 8.455 8.453 8.629 8.509 8.518 8.355 8.521 8.590 8.478 8.489 8.510 8.609 8.533 8.523 8.529
density functional BLYP 6.840 8.756 8.756 9.058 8.654 8.664 9.047 8.861 8.881 8.621 9.017 9.022 8.748 8.928   9.058 9.026    
B1B95 7.151 9.003 9.003 9.252 8.759 8.759 9.039 8.885 8.904 8.707 8.980 9.006 8.818 8.919   9.031 8.987    
B3LYP 7.223 9.098 9.098 9.379 8.913 8.922 9.241 9.078 9.097 8.864 9.194 9.215 8.989 9.124 9.168 9.245 9.203 9.198  
B3LYPultrafine   9.098     8.913 8.922 9.241 9.078   8.864 9.194 9.215 8.989 9.124   9.245 9.203    
B3PW91 7.291 9.201 9.201 9.441 8.972 8.981 9.252 9.103 9.122 8.922 9.197 9.219 9.031 9.139   9.244 9.205    
mPW1PW91 7.324 9.221 9.221 9.460 8.977 8.984 9.255 9.101 9.119 8.923 9.195 9.221 9.037 9.137   9.247 9.205    
M06-2X 7.186 9.142 9.141 9.355 8.825 8.824 9.083 8.987 8.997 8.763   9.087 8.858 9.029   9.060 9.088    
PBEPBE 6.930 8.928 8.928 9.197 8.789 8.798 9.140 8.959 8.978 8.756 9.102 9.109 8.871 9.024   9.145 9.115    
PBEPBEultrafine   8.929     8.789 8.798 9.140 8.959   8.756 9.102 9.109 8.871 9.024   9.145 9.115    
PBE1PBE 7.233 9.169 9.169 9.415 8.932 8.932 9.212 9.055 9.074 8.880 9.154 9.180 8.993 9.096   9.207 9.166    
HSEh1PBE 7.235 9.171 9.171 9.417 8.936 8.943 9.219 9.062 9.080 8.884 9.160 9.189 8.995 9.104   9.211 9.173    
TPSSh 7.171 9.094 9.094 9.334 8.878 8.884 9.167 9.011 9.026 8.828 9.107 9.137 8.935 9.053 9.094 9.154 9.125 9.123  
wB97X-D 7.223 9.100 9.100 9.324 8.832 8.845 9.107 8.954 8.974 8.773 9.034 9.057 9.037 8.964 8.998 9.082 9.024 9.020  
B97D3 7.085 8.962 8.962 9.180 8.765 8.775 9.080 8.914 8.932 8.726 9.028 9.051 8.826 8.968 9.011 9.063 9.047 9.044  
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 6.222 8.565 8.565 8.914 8.502 8.555 8.846 8.591 8.663 8.567 8.897 8.787 8.577 8.826 8.917 8.920 8.947 8.965  
MP2=FULL 6.220 8.565 8.565 8.914 8.500 8.554 8.844 8.595 8.667 8.563 8.903 8.790 8.577 8.828 8.926 8.918 8.945 8.972  
MP3         8.619   8.543       8.985 8.879 8.696 8.927          
MP3=FULL   8.742 8.742 9.080 8.616 8.673 8.931 8.705 8.782 8.683 8.990 8.883 8.696 8.929   9.012 9.030    
MP4   8.505     8.464       8.637   8.902 8.756 8.550 8.820   8.922 8.954    
MP4=FULL   8.505     8.461       8.641   8.908   8.549 8.823   8.920 8.952    
B2PLYP 6.806 8.849 8.849 9.151 8.704 8.725 9.032 8.838 8.872 8.693 9.018 8.992 8.779 8.945   9.062 9.039    
B2PLYP=FULL 6.806 8.849 8.849 9.151 8.703 8.725 9.031 8.839 8.873 8.692 9.019 8.994 8.779 8.946   9.061      
B2PLYP=FULLultrafine 6.806 8.849 8.849 9.151   8.725 9.031 8.839 8.874 8.692 9.019 8.994       9.061      
Configuration interaction CID   8.750 8.750 9.076 8.586     8.661     8.886   8.648 8.834          
CISD   8.678 8.678 9.003 8.547     8.629     8.868   8.613 8.814          
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   8.603 8.603 8.936 8.532 8.581 8.861 8.633 8.700 8.615 8.930 8.808 8.613 8.862   8.955 8.978    
QCISD(T)         8.519     8.609     8.937 8.796 8.594 8.860   8.958 8.989    
QCISD(T)=FULL         8.516   8.855       8.941   8.594 8.862 8.967 8.956 8.986 9.014  
Coupled Cluster CCD   8.740 8.740 9.082 8.615 8.665 8.927 8.702 8.769 8.673 8.969 8.873 8.687 8.910   9.004 9.016    
CCSD         8.572         8.645 8.952 8.838 8.647 8.887 8.974 8.981 9.000    
CCSD=FULL         8.570         8.640 8.957 8.842 8.647 8.889 8.982 8.979 8.996    
CCSD(T)         8.528 8.579 8.864 8.618 8.688 8.616 8.943 8.804 8.603 8.868 8.967 8.964 8.996 9.017  
CCSD(T)=FULL         8.525           8.947 8.808 8.602 8.870 8.974 8.962 8.992 9.020  
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

Ionization Energies 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 9.223 8.550 9.212 8.563 9.280 9.277     8.517
density functional BLYP                 8.983
B1B95                 8.958
B3LYP 9.609 9.119 9.619 9.162 9.627 9.613     9.169
B3LYPultrafine                 9.169
B3PW91                 9.176
mPW1PW91                 9.176
M06-2X                 9.034
PBEPBE                 9.074
PBEPBEultrafine                 9.074
PBE1PBE                 9.136
HSEh1PBE                 9.145
TPSSh                 9.093
wB97X-D 9.462 8.956 9.465 8.990 9.514 9.501     9.007
B97D3                 9.012
Moller Plesset perturbation MP2 9.115 8.649 9.113 8.683 9.147 9.142     8.875
MP2=FULL                 8.878
MP3                 8.969
MP3=FULL                 8.972
MP4                 8.870
MP4=FULL                 8.874
B2PLYP                 8.992
B2PLYP=FULL                 8.993
B2PLYP=FULLultrafine                 8.993
Configuration interaction CID                 8.874
CISD                 8.854
Quadratic configuration interaction QCISD                 8.908
QCISD(T)                 8.909
QCISD(T)=FULL                 8.911
Coupled Cluster CCD                 8.953
CCSD                 8.932
CCSD=FULL                 8.934
CCSD(T)                 8.916
CCSD(T)=FULL                 8.919
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.