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Calculated Electron Affininty for C2H2 (Acetylene)

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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

Electron Affinities in eV
Methods with standard basis sets
aug-cc-pVDZ aug-cc-pVTZ aug-cc-pVQZ
hartree fock HF -1.119 -0.939 -0.870
density functional BLYP -0.692 -0.578  
B1B95 -0.822 -0.622  
B3LYP -0.674 -0.553 -0.499
B3LYPultrafine -0.675 -0.550  
B3PW91 -0.659 -0.532  
mPW1PW91 -0.692 -0.557  
M06-2X -0.843    
PBEPBE -0.596 -0.478  
PBEPBEultrafine -0.595 -0.479  
PBE1PBE -0.697 -0.563  
HSEh1PBE -0.660 -0.525  
TPSSh -0.723    
wB97X-D -1.157 -0.788  
B97D3 -0.673 -0.483 -0.374
aug-cc-pVDZ aug-cc-pVTZ aug-cc-pVQZ
Moller Plesset perturbation MP2 -1.022 -0.863  
MP2=FULL -1.023    
MP4 -1.008 -0.851  
MP4=FULL -1.009 -0.853  
B2PLYP=FULLultrafine   -0.737  
aug-cc-pVDZ aug-cc-pVTZ aug-cc-pVQZ
Quadratic configuration interaction QCISD -1.024    
QCISD(T) -1.011 -0.852  
Coupled Cluster CCD -1.039 -0.875  
CCSD -1.028    
CCSD=FULL -1.028    
CCSD(T) -1.013   -0.796
CCSD(T)=FULL -1.013   -0.794
aug-cc-pVDZ aug-cc-pVTZ aug-cc-pVQZ
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.