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Calculated Electron Affininty for C2 (Carbon diatomic)

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Experimental Electron Affinity is 3.273 ± 0.008 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 3.177

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         1.234           4.466         4.355 4.539
density functional LSDA -0.394     3.629 3.790   4.201                 4.351  
BLYP         2.917                     3.672  
B1B95                               3.933  
B3LYP                     4.257         4.116  
B3LYPultrafine                             4.366    
B3PW91                               4.138  
mPW1PW91                               4.197  
M06-2X     3.476   3.451                        
PBEPBE                               3.779  
PBE1PBE         3.529                        
HSEh1PBE   2.718     3.512 4.417             3.173        
TPSSh         3.390 4.175     3.437       3.997        
wB97X-D     3.592   3.588 4.391   4.083     4.346 4.391 4.202   4.417    
B97D3   3.084     4.347 5.091   4.778   5.153 5.070   3.760   5.147    
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         2.101   2.660       2.910         2.982  
MP2=FULL                           3.210   2.985  
MP3=FULL         2.966 3.787                      
MP4                         2.671        
B2PLYP         2.757               3.506        
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                               3.126  
Coupled Cluster CCSD(T)                               2.895  
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                 4.470
density functional B3LYP                 4.257
PBEPBE                 5.312
Moller Plesset perturbation MP2                 3.119
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.