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Calculated Electron Affininty for CF2 (Difluoromethylene)

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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.
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Electron Affinities in eV
Methods with predefined basis sets
composite G4 0.270

Electron Affinities in eV
Methods with standard basis sets
3-21G 3-21G* 6-31G* 6-31+G** 6-311G* 6-311G** 6-31G(2df,p) 6-311+G(3df,2p) TZVP cc-pVDZ cc-pVTZ aug-cc-pVTZ daug-cc-pVTZ
hartree fock HF     -0.981           -0.308       -0.344
density functional BLYP     -0.932                    
B3LYP                 0.377        
B3LYPultrafine                       0.484  
M06-2X   -0.554 -0.796                    
PBE1PBE     -0.702                    
HSEh1PBE -0.607   -0.687 0.455             -0.075    
TPSSh     -0.645 0.506     -0.676       -0.017    
wB97X-D   -0.603 -0.714 0.404   -0.220     0.197 0.417 -0.140 0.255  
B97D3 -0.824   -0.816 0.439   -0.285   0.306 0.203   -0.145 0.344 0.553
3-21G 3-21G* 6-31G* 6-31+G** 6-311G* 6-311G** 6-31G(2df,p) 6-311+G(3df,2p) TZVP cc-pVDZ cc-pVTZ aug-cc-pVTZ daug-cc-pVTZ
Moller Plesset perturbation MP2     -1.039   -0.681       -0.150        
MP3=FULL     -0.964 0.099                  
MP4                     -0.412    
B2PLYP     -0.855               -0.189    
B2PLYP=FULLultrafine     -0.860             -0.614 -0.198    
3-21G 3-21G* 6-31G* 6-31+G** 6-311G* 6-311G** 6-31G(2df,p) 6-311+G(3df,2p) TZVP cc-pVDZ cc-pVTZ aug-cc-pVTZ daug-cc-pVTZ

Electron Affinities in eV
Methods with effective core potentials (select basis sets)
CEP-31G CEP-31G* CEP-121G CEP-121G* LANL2DZ SDD cc-pVTZ-PP aug-cc-pVTZ-PP Def2TZVPP
hartree fock HF                 -0.460
density functional B3LYP                 0.251
PBEPBE                 0.101
Moller Plesset perturbation MP2                 -0.145
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.