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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.
original data displayed. press to display differences
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
G3B3 0.698
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) 6-311+G(3df,2p) TZVP Def2TZVPP 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 -0.910 -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   1.111   0.664 0.991   1.343 1.317  
BLYP -3.813 -0.616 -0.616 -0.486 -0.377 -0.377 0.626 0.114 0.099 -0.327   0.411   -0.058 0.270   0.685 0.656  
B1B95 -3.797 -0.558 -0.558 -0.465 -0.298 -0.452 0.482 -0.066 0.068 -0.274   0.349   -0.032 0.240   0.566 0.528  
B3LYP -3.713 -0.469 -0.469 -0.349 -0.231 -0.233 0.671 0.223 0.207 -0.190   0.497 0.503 0.072 0.369 0.504 0.728 0.693 0.694
B3LYPultrafine   -0.469     -0.231 -0.233 0.671 0.223       0.497   0.072 0.369   0.728 0.693  
B3PW91 -3.761 -0.431 -0.431 -0.344 -0.219 -0.219 0.569 0.195 0.180 -0.185   0.428   0.061 0.318   0.630 0.594  
mPW1PW91 -3.829 -0.459 -0.483 -0.400 -0.250 -0.251 0.535 0.159 0.121 -0.242   0.367   0.031 0.280   0.574 0.537  
M06-2X -3.771 -0.444 -0.444 -0.328 -0.167 -0.168 0.611 0.231 0.213 -0.115   0.470   0.097 0.387   0.648 0.642  
PBEPBE -3.835 -0.486 -0.486 -0.387 -0.269 -0.270 0.642 0.182 0.167 -0.228   0.447 0.453 0.032 0.324   0.705 0.678  
PBEPBEultrafine   -0.486     -0.270 -0.270 0.642 0.181       0.447   0.032 0.323   0.704 0.677  
PBE1PBE -3.910 -0.510 -0.510 -0.423 -0.296 -0.296 0.505 0.114 0.098 -0.264   0.354   -0.012 0.243   0.565 0.531  
HSEh1PBE -3.910 -0.527 -0.527 -0.433 -0.308 -0.309 0.501 0.108 0.093 -0.274   0.354   -0.021 0.238   0.562 0.526  
TPSSh -3.761 -0.467 -0.467 -0.403 -0.291 -0.291 0.498 0.113 0.099 -0.264   0.348   -0.020 0.234 0.350 0.552 0.524 0.525
wB97X-D -3.765 -0.454 -0.454 -0.341 -0.210 -0.207 0.609 0.209 0.197 -0.162   0.454   -0.000 0.335 0.463 0.674 0.619 0.620
B97D3                     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) 6-311+G(3df,2p) TZVP Def2TZVPP 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 0.707 0.112 0.564 0.774 0.905 0.953 0.987
MP2=FULL -4.736 -0.872 -0.871 -0.644 -0.408 -0.332 0.596 0.114 0.211 -0.101   0.466   0.108 0.529 0.751 0.900 0.924 0.962
MP3         -0.479   0.637         0.346   0.041 0.446        
MP3=FULL   -0.941 -0.941 -0.726 -0.485 -0.404 0.447 0.012 0.115 -0.171   0.341   0.036 0.409   0.763 0.749  
MP4   -0.868     -0.389       0.221     0.469   0.119 0.568   0.897 0.934  
MP4=FULL   -0.868     -0.396       0.216         0.114 0.529   0.892 0.891  
B2PLYP -4.182 -0.726 -0.726 -0.576 -0.415 -0.394 0.520 0.054 0.073 -0.293   0.358   -0.048 0.296   0.652 0.644  
B2PLYP=FULL -4.182 -0.726 -0.726 -0.576 -0.416 -0.395 0.518 0.054 0.072 -0.296   0.357   -0.049 0.289   0.651 0.638  
B2PLYP=FULLultrafine -4.274 -0.913 -0.913 -0.802 -0.683 -0.687 0.138 -0.266 -0.282 -0.653   -0.009   -0.390 -0.128   0.198 0.156  
Configuration interaction CID   -1.090 -1.090 -0.901 -0.671     -0.207                      
CISD   -1.186 -1.186 -1.011 -0.742     -0.276                      
STO-3G 3-21G 3-21G* 6-31G 6-31G* 6-31G** 6-31+G** 6-311G* 6-311G** 6-31G(2df,p) 6-311+G(3df,2p) TZVP Def2TZVPP cc-pVDZ cc-pVTZ cc-pVQZ aug-cc-pVDZ aug-cc-pVTZ aug-cc-pVQZ
Quadratic configuration interaction QCISD   -1.204 -1.204 -1.019 -0.700 -0.620 0.254 -0.199 -0.103 -0.391   0.135   -0.197 0.218   0.524 0.551  
QCISD(T)         -0.665     -0.148       0.206   -0.148 0.305   0.627 0.660  
QCISD(T)=FULL         -0.670   0.323             -0.152 0.275 0.475 0.622 0.644 0.666
QCISD(TQ)         -0.689   0.305             -0.169 0.279   0.601    
QCISD(TQ)=FULL         -0.694   0.299             -0.174 0.250   0.596    
Coupled Cluster CCD   -0.985 -0.985 -0.772 -0.503 -0.424 0.422 -0.008 0.089 -0.194   0.313   0.007 0.400   0.716    
CCSD         -0.711         -0.399   0.128   -0.203 0.213 0.388 0.517 0.544  
CCSD=FULL         -0.715         -0.409   0.125   -0.207 0.183 0.371 0.513 0.521  
CCSD(T)         -0.662 -0.578   -0.144       0.210   -0.144 0.312 0.491 0.631 0.666 0.686
CCSD(T)=FULL         -0.667             0.205   -0.149 0.271 0.482 0.626 0.642 0.672
STO-3G 3-21G 3-21G* 6-31G 6-31G* 6-31G** 6-31+G** 6-311G* 6-311G** 6-31G(2df,p) 6-311+G(3df,2p) TZVP Def2TZVPP 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)
daug-cc-pVDZ daug-cc-pVTZ daug-cc-pVQZ Sadlej_pVTZ 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
wB97X-D         0.131 0.247 0.273 0.379 0.019 0.020
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.