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Calculated Electron Affininty for CH (Methylidyne)

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Experimental Electron Affinity is 1.238 ± 0.0078 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 0.321

Electron Affinities in eV
Methods with standard basis sets
STO-3G 3-21G 3-21G* 6-31G 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-pVDZ aug-cc-pVTZ cc-pV(T+d)Z daug-cc-pVTZ
hartree fock HF         -0.449           0.297         0.123 0.443
density functional LSDA -6.793     -0.952 -0.980   -0.235                 0.137  
BLYP         -0.109                     0.730  
B1B95                               0.765  
B3LYP                     1.084         0.863  
B3LYPultrafine                             0.177    
B3PW91                               0.994  
mPW1PW91                               0.977  
M06-2X     -0.077   0.068         1.224              
PBEPBE                               0.978  
PBE1PBE         0.244                        
HSEh1PBE   0.077     0.230 1.361             0.938        
TPSSh         0.202 1.313     0.235       0.901        
wB97X-D     0.007   0.149 1.259   0.619     1.038 1.268 0.825   1.270    
B97D3   -0.035     0.129 1.296   0.630   1.320 1.075   0.853   1.340   1.414
STO-3G 3-21G 3-21G* 6-31G 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-pVDZ aug-cc-pVTZ cc-pV(T+d)Z daug-cc-pVTZ
Moller Plesset perturbation MP2         -0.196   0.337       0.770         0.753  
MP2=FULL                           -0.157   0.754  
MP3=FULL         -0.263 0.899                      
B2PLYP         -0.093               0.723        
STO-3G 3-21G 3-21G* 6-31G 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-pVDZ aug-cc-pVTZ cc-pV(T+d)Z daug-cc-pVTZ
Quadratic configuration interaction QCISD                               0.607  
QCISD(T)                               0.640  
Coupled Cluster CCD                               0.599  
CCSD(T)                               0.639  
STO-3G 3-21G 3-21G* 6-31G 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-pVDZ 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                 0.290
density functional B3LYP                 1.084
PBEPBE                 1.202
Moller Plesset perturbation MP2                 0.967
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.