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Calculated Ionization Energy for HFCO (formyl fluoride)

Experimental Ionization Energy is 12.37 ± 0.02 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 12.370
G3 12.363
G3B3 12.341
G4 12.303
CBS-Q 12.405

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 aug-cc-pVDZ aug-cc-pVTZ
hartree fock HF 7.418 10.700 10.700 10.965 10.567 10.557 10.720 10.639 10.629 10.433 10.690 10.553 10.572 10.666 10.606
density functional LSDA 9.473 12.578 12.578 12.972 12.646 12.636 12.979 12.848 12.840 12.545   12.612 12.848 12.921  
SVWN   12.578     12.646   12.979                
BLYP 8.633 11.652 11.652 12.065 11.762 11.755 12.167 11.987 11.982 11.667   11.751 12.017    
B1B95 8.977 12.063 12.063 12.421 12.056 12.095 12.331 12.206 12.198 11.947   12.035 12.190 12.280 12.253
B3LYP 8.886 11.951 11.951 12.326   11.992 12.328 12.187 12.181 11.896 12.317 11.984 12.193 12.281 12.271
B3LYPultrafine         12.000                   12.271
B3PW91 8.953 12.032 12.032 12.347 12.009 12.001 12.272 12.162 12.155 11.895   11.991 12.138    
mPW1PW91 8.912 11.999 11.999 12.303 -68.533 11.950 12.222 12.103 12.094 11.841   11.943 12.078    
M06-2X     44.496   12.130         12.037     12.323   12.377
PBEPBE 8.781 11.825 11.825 12.185 11.865 11.856 12.212 12.048 12.040 11.758   11.854 12.060   10.637
PBEPBEultrafine         11.865                    
PBE1PBE         11.921                    
HSEh1PBE   11.950     11.918   12.187           12.049    
TPSSh         11.834   12.113           11.978    
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 aug-cc-pVDZ aug-cc-pVTZ
Moller Plesset perturbation MP2 8.017 11.805 11.805 12.338 12.150 12.169 12.480 12.229 12.253 12.236 12.406 12.107 12.498 12.534 12.648
MP2=FULL 8.018 11.807 11.807 12.340 12.154 12.173 12.484 12.238 12.262 12.244   12.112 12.512   12.664
MP3         -0.990                    
MP3=FULL         11.803   12.079                
MP4   11.638     11.899                    
B2PLYP         11.966         11.919     12.197   12.300
Configuration interaction CID   11.434 11.434 11.850 11.591     11.643              
CISD   11.383 11.383 11.788 11.555     11.618              
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 aug-cc-pVDZ aug-cc-pVTZ
Quadratic configuration interaction QCISD   11.455 11.455 11.895 11.724 11.747 12.029 11.799 11.827 11.811   11.697 12.036   12.165
QCISD(T)         11.775                    
Coupled Cluster CCD   11.579 11.579 12.038 11.819 11.839 12.103 11.881 11.906 11.897   11.783 12.109    
CCSD         11.741         11.825     12.045   12.171
CCSD=FULL         11.744         11.834     12.061   12.189
CCSD(T)         11.779                    
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 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 10.965 10.603 10.922 10.634 10.984 10.982
density functional B3LYP 12.394 12.063 12.373 12.115 12.474 12.460
Moller Plesset perturbation MP2 12.438 12.250 12.494 12.324 12.516 12.518
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.