return to home page Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
You are here: Home > Ions > Electron Affinity > Calculated Electron affinity OR Calculated > Energy > Ion > Calculated Electron affinity

Calculated Electron Affininty for CCl (carbon monochloride)

18 06 04 13 53
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.
Electron Affinities in eV
Methods with predefined basis sets
composite G4 0.088

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 cc-pV(T+d)Z daug-cc-pVTZ
hartree fock HF     0.792           1.046         0.975
density functional BLYP     0.476                      
B3LYP                 1.270          
B3LYPultrafine                       0.051    
M06-2X   1.078 0.848                      
PBE1PBE     0.817                      
HSEh1PBE 1.505   0.813 1.372             1.073      
TPSSh     0.812 1.360     0.724       1.075      
wB97X-D   1.067 0.835 1.376   1.189     1.267 1.376 1.071 1.293    
B97D3 1.243   0.662 1.289   1.063   1.210 1.152   0.958 1.238    
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 cc-pV(T+d)Z daug-cc-pVTZ
Moller Plesset perturbation MP2     0.443   0.805       0.905          
MP2=FULL                         0.881  
MP3=FULL     0.447 0.985                    
MP4                     0.861      
B2PLYP     0.582               0.934      
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 cc-pV(T+d)Z 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                 0.848
density functional B3LYP                 1.128
PBEPBE                 1.022
Moller Plesset perturbation MP2                 0.994
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.