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Calculated Electron Affininty for CH3CN (Acetonitrile)

Experimental Electron Affinity is 0.0072 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 -1.137

Electron Affinities in eV
Methods with standard basis sets
3-21G 3-21G* 6-31G* 6-31+G** 6-311G** 6-31G(2df,p) TZVP Def2TZVPP cc-pVDZ cc-pVTZ cc-pVQZ aug-cc-pVDZ aug-cc-pVTZ
hartree fock HF       -1.536     -2.996 -2.974     -2.426 -0.686 -0.561
density functional B1B95       -1.117               -0.388 -0.302
B3LYP       -0.938       -1.384   -1.888   -0.296 -0.223
B3LYPultrafine                         -0.223
B3PW91       -1.001                  
mPW1PW91       -0.997                  
M06-2X   -2.747                      
PBEPBE               -1.365          
HSEh1PBE       -1.002                  
TPSSh     -2.111 -1.101   -2.135              
wB97X-D   -2.689 -2.186 -1.255 -1.815       -1.255       -0.304
B97D3 -2.603   -2.148 -1.074 -1.707               -0.390
3-21G 3-21G* 6-31G* 6-31+G** 6-311G** 6-31G(2df,p) TZVP Def2TZVPP cc-pVDZ cc-pVTZ cc-pVQZ aug-cc-pVDZ aug-cc-pVTZ
Moller Plesset perturbation MP2     -4.250 -1.320               -0.505 -0.406
MP2=FULL       -1.322                 -0.409
MP3       -2.766                  
MP3=FULL     -2.839 -1.323                  
3-21G 3-21G* 6-31G* 6-31+G** 6-311G** 6-31G(2df,p) TZVP Def2TZVPP cc-pVDZ cc-pVTZ cc-pVQZ aug-cc-pVDZ aug-cc-pVTZ
Quadratic configuration interaction QCISD       -1.290                  
3-21G 3-21G* 6-31G* 6-31+G** 6-311G** 6-31G(2df,p) TZVP Def2TZVPP cc-pVDZ cc-pVTZ cc-pVQZ aug-cc-pVDZ aug-cc-pVTZ

Electron Affinities in eV
Methods with effective core potentials (select basis sets)
daug-cc-pVDZ daug-cc-pVTZ daug-cc-pVQZ Sadlej_pVTZ CEP-31G CEP-31G* CEP-121G CEP-121G* LANL2DZ SDD
hartree fock HF             -2.996 -3.044    
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.