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Calculated Electron Affininty for C2H3 (vinyl)

Experimental Electron Affinity is 0.668 ± 0.043 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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differences displayed. press to display original data

Electron Affinities in eV
Methods with predefined basis sets
semi-empirical AM1  
PM3  
PM6  
composite G2 0.765
G3 0.677
G4 0.722
CBS-Q 0.666

Electron Affinities in eV
Methods with standard basis sets
STO-3G 3-21G 3-21G* 6-31G 6-31G* 6-31G** 6-31+G** 6-311G* 6-311G** 6-31G(2df,p) TZVP cc-pVDZ cc-pVTZ cc-pVQZ aug-cc-pVDZ aug-cc-pVTZ aug-cc-pVQZ
hartree fock HF -5.571 -1.778 -1.778 -1.698 -1.542 -1.547 -0.812 -1.161 -1.175 -1.516 -0.926 -1.251 -1.025 -0.910 -0.742 -0.781 -0.784
density functional LSDA -3.446 0.073 0.073 0.208 0.352 0.356 1.275 0.839 0.824 0.407   0.664 0.991   1.343    
SVWN   0.073     0.352   1.275                    
BLYP -3.813 -0.616 -0.616 -0.486 -0.377 -0.377 0.626 0.114 0.099 -0.327   -0.058 0.270   0.685    
B1B95 -3.797 -0.558 -0.558 -0.465 -0.298 -0.452 0.482 -0.066 0.068 -0.274   -0.032 0.240   0.566    
B3LYP -3.713 -0.469 -0.469 -0.349 -0.231 -0.233 0.671 0.223 0.207 -0.190 0.497 0.072 0.369 0.504 0.728 0.693 0.694
B3LYPultrafine         -0.231   0.671           0.369     0.693  
B3PW91 -3.761 -0.431 -0.431 -0.344 -0.219 -0.219 0.569 0.195 0.180 -0.185   0.061 0.318   0.630    
mPW1PW91 -3.829 -0.459 -0.483 -0.400 -0.250 -0.251 0.535 0.159 0.121 -0.242   0.031 0.280   0.574    
M06-2X     -12.050   -0.167                        
PBEPBE -3.835 -0.486 -0.486 -0.387 -0.269 -0.270 0.642 0.182 0.167 -0.228   0.032 0.324   0.704 0.678  
PBEPBEultrafine         -0.270                        
PBE1PBE         -0.296                        
HSEh1PBE   -0.527     -0.308   0.501           0.238        
TPSSh         -0.291   0.498     -0.264     0.234        
wB97X-D     -0.454   -0.210   0.609   0.197   0.454 -0.000 0.335     0.619  
STO-3G 3-21G 3-21G* 6-31G 6-31G* 6-31G** 6-31+G** 6-311G* 6-311G** 6-31G(2df,p) TZVP cc-pVDZ cc-pVTZ cc-pVQZ aug-cc-pVDZ aug-cc-pVTZ aug-cc-pVQZ
Moller Plesset perturbation MP2 -4.737 -0.873 -0.873 -0.646 -0.402 -0.324 0.604 0.116 0.213 -0.086 0.470 0.112 0.564   0.905 0.953  
MP2=FULL -4.736 -0.872     -0.408 -0.332 0.596 0.114 0.211     0.108          
MP3         -0.479   0.637                    
MP3=FULL         -0.485   0.447                    
MP4         -0.389               0.568        
B2PLYP         -0.415   0.520           0.296        
B2PLYP=FULL   -0.726     -0.416   0.518                    
B2PLYP=FULLultrafine         -0.683                        
Configuration interaction CID         -0.671     -0.207                  
CISD         -0.742                        
STO-3G 3-21G 3-21G* 6-31G 6-31G* 6-31G** 6-31+G** 6-311G* 6-311G** 6-31G(2df,p) TZVP cc-pVDZ cc-pVTZ cc-pVQZ aug-cc-pVDZ aug-cc-pVTZ aug-cc-pVQZ
Quadratic configuration interaction QCISD   -1.204     -0.700 -0.620 0.254 -0.199       -0.197 0.218        
QCISD(T)         -0.665     -0.148                  
Coupled Cluster CCD         -0.503     -0.008       0.007          
CCSD         -0.711                        
CCSD(T)         -0.662 -0.578   -0.144       -0.144 0.312   0.631 0.666  
CCSD(T)=FULL         -0.667             -0.149 0.271   0.626 0.642  
STO-3G 3-21G 3-21G* 6-31G 6-31G* 6-31G** 6-31+G** 6-311G* 6-311G** 6-31G(2df,p) TZVP cc-pVDZ cc-pVTZ cc-pVQZ aug-cc-pVDZ aug-cc-pVTZ aug-cc-pVQZ

Electron Affinities in eV
Methods with effective core potentials (select basis sets)
CEP-31G CEP-31G* CEP-121G CEP-121G* LANL2DZ SDD
hartree fock HF -1.228 -1.083 -1.116 -0.974 -1.284 -1.281
density functional B3LYP 0.121 0.217 0.290 0.374 0.027 0.028
Moller Plesset perturbation MP2 -0.049 0.172 0.139 0.306 -0.133 -0.124
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.