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XVII.C.1.

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  
PM6  
composite G2 28.045
G3 31.845
CBS-Q 28.404
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 9.926 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   11.758     11.451   11.706                  
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      
B3LYP 9.179 11.150 11.150 11.170 10.791 10.791 11.047 11.039 11.044 10.745 11.099 10.898 11.024   11.030 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         10.760                      
Moller Plesset perturbation MP2FC 13.004 18.687 18.687 18.805 21.222 21.359 21.646 22.536 22.669 23.633 11.165 21.817 24.825   22.439  
MP2FU 13.026 18.824 18.824 18.903 21.551 21.693 21.994 24.056 24.194 24.184   21.999 25.966      
MP3         21.279                      
MP4   19.232     22.040       23.538              
B2PLYP         10.772   11.017                  
Configuration interaction CID   18.062 18.062 18.084 20.238     21.387                
CISD   18.147 18.147 18.153 20.338     21.485                
Quadratic configuration interaction QCISD   18.966 18.966 19.043 21.563 21.700 21.972 22.819 22.954 23.975   22.189        
QCISD(T)         21.966                      
Coupled Cluster CCD   18.827 18.827 18.949 21.373 21.511 21.765 22.631 22.767 23.810   22.028        
CCSD         9.769                      
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 MP2FC 11.409 20.593 18.553 21.396 18.565 18.634
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.