National Institute of Standards and Technology
Computational Chemistry Comparison and Benchmark DataBase
Release 17bSeptember 2015
NIST Standard Reference Database 101
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III.D.6.a. (XVII.D.)

Calculated Electron Affininty for CF2 (Difluoromethylene)

Experimental Electron Affinity is 0.179 ± 0.005 eV
Please note! These calculated electron affinity 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

Electron Affinities in eV
Methods with predefined basis sets
semi-empirical AM1  
PM3  
PM6  
composite G2 0.160
G3 0.244
G4 0.270
CBS-Q 0.228

Electron Affinities 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 -5.332 -0.575 -0.575 0.286 -0.981 -0.981 -0.174 -0.622 -0.622 -1.094 -0.308 -0.714 -0.607 -0.486 -0.120 -0.338
density functional LSDA -5.822 -0.645 -0.645 0.296 -0.557 -0.557 0.826 0.064 0.064 -0.555   -0.289 0.237   0.837  
SVWN   -0.645     -0.557   0.826       0.590          
BLYP -6.100 -1.102 -1.102 -0.139 -0.932 -0.932 0.519 -0.326 -0.326 -0.940   -0.667 -0.137      
B1B95 -5.675 -0.792 -0.792 0.095 -0.763 -0.880 0.276 -0.378 -0.378 -0.916   -0.620 -0.133   0.429 0.298
B3LYP -5.560 -0.679 -0.679 0.252 -0.666 -0.666 0.591 -0.123 -0.123 -0.701 0.377 -0.404 0.018   0.608 0.484
B3LYPultrafine         -0.667                     0.484
B3PW91 -5.522 -0.568 -0.568 0.305 -0.629 -0.629 0.495 -0.126 -0.126 -0.668   -0.372 -0.014      
mPW1PW91 -5.461 -0.498 -0.537 0.328 -0.598 -0.598 0.512 -0.114 -0.147 -0.677   -0.341 -0.009      
M06-2X     -0.796   -0.796                      
PBEPBE -6.080 -0.971 -0.971 -0.062 -0.879 -0.879 0.478 -0.320 -0.320 -0.886   -0.611 -0.146      
PBE1PBE         -0.702                      
HSEh1PBE   -0.608     -0.686   0.455           -0.075      
TPSSh         -0.645   0.506     -0.675     -0.017      
wB97X-D     -0.603   -0.714       -0.220       -0.140     0.255
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
Moller Plesset perturbation MP2 -6.419 -1.174 -1.174 -0.115 -1.039 -1.039 -0.134 -0.681 -0.681 -1.034 -0.150 -0.849 -0.374   0.275  
MP2=FULL   -1.176     -1.053 -1.053 0.121 -0.686 -0.686     -0.856 -0.403      
MP3         -0.950                      
MP3=FULL         -0.964   0.099                  
MP4   -1.301     -1.117               -0.412      
B2PLYP         -0.855               -0.189      
Configuration interaction CID         -0.969                      
CISD         -0.988                      
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
Quadratic configuration interaction QCISD   -1.158 -1.158 -0.118 -1.024 -1.024 0.124 -0.661 -0.661 -0.984   -0.821 -0.358      
QCISD(T)         -1.073                      
Coupled Cluster CCD   -1.068 -1.068 -0.030 -0.980 -0.980 0.098 -0.630       -0.787 -0.349      
CCSD         -0.998                      
CCSD(T)                         -0.377      
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

Electron Affinities in eV
Methods with effective core potentials (select basis sets)
CEP-31G CEP-31G* CEP-121G CEP-121G* LANL2DZ SDD
hartree fock HF 0.991 -0.339 0.950 -0.320 0.892 0.888
density functional B3LYP 1.206 0.217 1.207 0.271 1.014 0.997
Moller Plesset perturbation MP2 0.821 -0.240 0.811 -0.185 0.675 0.672
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.