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Calculated Ionization Energy for CF (Fluoromethylidyne)

Experimental Ionization Energy is 9.11 ± 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.
Differences displayed. Press to display original data.

Ionization Energies in eV
Methods with predefined basis sets
semi-empirical PM3  
PM6  
composite G4 9.149
CBS-Q 9.136

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 7.248 9.574 9.574 9.875 8.831 8.831 9.006 8.919 8.919 8.713 8.947 8.930 8.859 8.847 9.026 8.880 8.856 8.859
density functional SVWN   9.970         9.862       9.817              
BLYP 7.096 9.425 9.425 9.736 9.053 9.053 9.413 9.258 9.258 8.984   9.189 9.267         9.267
B1B95 7.327 9.589 9.589 9.859 8.996 9.058 9.318 9.200 9.200 8.910   9.170 9.109   9.255 9.147   9.109
B3LYP 7.483 9.768 9.768 10.069 9.299 9.299 9.600 9.469 9.469 9.214 9.547 9.422 9.456 9.465 9.610 9.504 9.485 9.456
B3LYPultrafine         9.299                     9.504    
B3PW91 7.518 9.840 9.840 10.082 9.311 9.311 9.556 9.451 9.451 9.225   9.423 9.425         9.425
mPW1PW91 7.545 9.824 9.851 10.094 9.279 9.279 9.529 9.413 9.436 9.215   9.391 9.391         9.391
M06-2X     9.055   9.055                          
PBEPBE 7.147 9.529 9.529 9.793 9.112 9.112 9.428 9.288 9.288 9.043     9.294         9.294
PBE1PBE         9.244                          
HSEh1PBE   9.788     9.254   9.508           9.378          
TPSSh         9.275   9.527     9.190     9.401          
wB97X-D     9.770   9.187   9.425   9.321   9.354 9.425 9.268     9.297    
B97D3   9.601     9.107       9.266             9.310    
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 6.046 8.883 8.883 9.265 8.658 8.658 8.933 8.780 8.780 8.693 8.855 8.743 8.942 9.001 9.038 9.029 9.040 8.942
MP2=FULL   8.880     8.653 8.653 8.928 8.781 8.781 8.681   8.739 8.930 9.004 9.031      
MP3         8.789                          
MP3=FULL         8.785   9.033                      
MP4         8.549               8.903          
B2PLYP         9.012               9.208          
Configuration interaction CID         8.759     8.879                    
CISD         8.731                          
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   8.908     8.681 8.681 8.948 8.822 8.822 8.764   8.786 9.007         9.007
QCISD(T)         8.640                          
Coupled Cluster CCD         8.731     8.859   8.789   8.824 9.026     9.104    
CCSD(T)         8.648             8.748 8.981   9.069 9.077   8.981
CCSD(T)=FULL         8.644                          
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

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 10.181 9.079 9.996 9.009 10.083 10.067
density functional B3LYP 10.554 9.696 10.376 9.632 10.387 10.351
Moller Plesset perturbation MP2 9.650 8.936 9.495 8.891 9.541 9.526
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.