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XVII.C.1.

Calculated Ionization Energy for CF2 (Difluoromethylene)

Experimental Ionization Energy is 11.44 ± 0.03 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 11.486
G3 11.479
G4 11.452
CBS-Q 11.502

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 8.058 10.881 10.881 11.184 10.212 10.212 10.444 10.289 10.289 10.008 10.359 10.281 10.209 10.207 10.401 10.247
density functional LSDA 8.545 11.586 11.586 12.023 11.399 11.399 11.871 11.669 11.669 11.312   11.511 11.672   11.840  
SVWN   11.586     11.399   11.871                  
BLYP 8.079 10.958 10.958 11.423 10.778 10.778 11.320 11.051 11.051 10.692   10.899 11.074      
B1B95 8.485 11.315 11.315 11.678 10.843 10.960 11.342 11.146 11.146 10.839   11.062 10.992   11.183  
B3LYP 8.506 11.342 11.342 11.764 11.060 11.060 11.510 11.285 11.285 10.948 11.418 11.168 11.281   11.477 11.368
B3LYPultrafine         11.061                      
B3PW91 8.527 11.376 11.376 11.740 11.001 11.001 11.369 11.185 11.185 10.871   11.103 11.151      
mPW1PW91 8.538 11.331 11.371 11.726 10.934 10.934 11.307 11.108 11.141 10.833   11.034 11.076      
M06-2X         11.172                      
PBEPBE 8.124 11.047 11.047 11.463 10.777 10.777 11.255 11.012 11.011 10.679   10.900 11.019      
PBE1PBE         10.913                      
HSEh1PBE         10.911                      
TPSSh             11.295                  
Moller Plesset perturbation MP2 7.371 10.766 10.766 11.296 10.790 10.790 11.196 10.866 10.866 10.768 11.045 10.786 11.086   11.225  
MP2=FULL   10.769     10.780 10.780 11.187 10.868 10.868     10.785 11.062      
MP3         10.993                      
MP3=FULL         10.980   11.338                  
MP4   10.820     10.893               11.205      
B2PLYP         10.923               11.159      
Configuration interaction CID         10.831                      
CISD         10.787                      
Quadratic configuration interaction QCISD   10.885 10.885 11.392 10.918 10.918 11.309 11.002 11.003     10.931 11.197      
QCISD(T)         10.930                      
Coupled Cluster CCD   11.019 11.019 11.541 11.027 11.027 11.393 11.096       11.029 11.276      
CCSD         10.958                      
CCSD(T)                         11.236      

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 11.451 10.452 11.308 10.393 11.333 11.322
density functional B3LYP 12.243 11.452 12.141 11.426 12.069 12.046
Moller Plesset perturbation MP2 11.774 11.141 11.682 11.133 11.633 11.627
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.