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Calculated Electron Affininty for C2H3 (vinyl)

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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
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 cc-pVDZ cc-pVTZ cc-pVQZ aug-cc-pVDZ aug-cc-pVTZ aug-cc-pVQZ daug-cc-pVTZ
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 -0.781
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 0.072 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 0.625 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 0.032 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 cc-pVDZ cc-pVTZ cc-pVQZ aug-cc-pVDZ aug-cc-pVTZ aug-cc-pVQZ daug-cc-pVTZ
Moller Plesset perturbation MP2 -4.737 -0.873 -0.873 -0.646 -0.402 -0.324   0.116 0.213 -0.086   0.470 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 -4.182 -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    
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 cc-pVDZ cc-pVTZ cc-pVQZ aug-cc-pVDZ aug-cc-pVTZ aug-cc-pVQZ daug-cc-pVTZ
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 cc-pVDZ cc-pVTZ cc-pVQZ aug-cc-pVDZ aug-cc-pVTZ aug-cc-pVQZ 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 -1.228 -1.083 -1.116 -0.974 -1.284 -1.281     -0.910
density functional B3LYP 0.121 0.217 0.290 0.374 0.027 0.028     0.503
PBEPBE                 0.453
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     0.707
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.