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Calculated Electron Affininty for C2H (Ethynyl radical)

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Experimental Electron Affinity is 2.923 ± 0.037 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 3.062
G3 2.970
G3B3 2.843
G3MP2 3.031
G4 2.853
CBS-Q 2.935

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 -3.642 0.455 0.455 0.534   0.679 1.510 1.136 1.140 0.735 1.530   1.027 1.299 1.415 1.546 1.522 1.515 1.520
density functional LSDA -1.130 2.491 2.491 2.629       3.198 3.213     3.551   3.398     3.687    
BLYP -1.736                                    
B1B95 -1.628 1.868 1.868 1.978   2.007   2.389 2.463     2.801 2.343 2.618          
B3LYP -1.563 1.951 1.951 2.083       2.599 2.612 2.208 3.096     2.812 2.943     3.092  
B3LYPultrafine   1.952                   2.958   2.801     3.098    
B3PW91 -1.583 1.997 1.997 2.098   2.133 2.996 2.582 2.588 2.185   2.872 2.455 2.740   3.009 2.984    
mPW1PW91 -1.646 1.978 1.956 2.053 2.102 2.115 2.973 2.554 2.537 2.139   2.818 2.433 2.708   2.974 2.936    
M06-2X -1.674 1.957 1.957 2.048   2.092 2.949 2.564 2.564 2.174   2.849 2.406 2.746   2.959 2.980    
PBEPBE -1.671 1.871 1.871               2.972                
PBEPBEultrafine   1.873                                  
PBE1PBE -1.712 1.929 1.929 2.031 2.053 2.053 2.944 2.507 2.511 2.115   2.805 2.387 2.671   2.961 2.929    
HSEh1PBE -1.719   1.908 2.013 2.034 2.039   2.498 2.503 2.101   2.803 2.372     2.951 2.921    
TPSSh   1.945 1.945 2.017 1.977     2.476       2.775 2.299 2.639     2.895    
wB97X-D     2.036   2.158   3.072   2.636     2.939 3.072 2.787     3.049    
B97D3         2.296   3.250   2.822   3.296 2.900   2.748          
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 -2.190 1.782 1.782 2.076 2.260 2.290 3.277 2.813 2.838 2.595     2.775 3.224 3.444 3.559 3.581 3.616  
MP2=FULL -2.189 1.785 1.785 2.079 2.252 2.281 3.267 2.814 2.838 2.574   3.102 2.773 3.193 3.423 3.556 3.547 3.592  
MP3         2.064   2.092         2.863 2.578 3.002          
MP3=FULL   1.521 1.521 1.778 2.055 2.083 2.999 2.602 2.627 2.392   2.858 2.575 2.973   3.303 3.279    
MP4   1.651     2.203       2.784     3.050 2.710 3.165   3.487 3.510    
MP4=FULL   1.653     2.193       2.781       2.706 3.132   3.482 3.472    
B2PLYP -2.049 1.685 1.685 1.856   1.960 2.957 2.466 2.480 2.107   2.807 2.344 2.730     3.047    
B2PLYP=FULL -2.049 1.686 1.686 1.857 1.948 1.960 2.957 2.467 2.481 2.106   2.807 2.345 2.727     3.043    
B2PLYP=FULLultrafine -2.048 1.686 1.686 1.857 1.948 1.960 2.955 2.468 2.482 2.107   2.807 2.347 2.728     3.044    
Configuration interaction CID   1.353 1.353 1.589 1.843     2.362                      
CISD   1.109 1.109 1.312 1.664     2.191                      
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   0.980 0.980 1.180 1.588 1.614 2.554 2.147 2.177 1.932   2.432 2.073 2.549   2.781 2.853    
QCISD(T)         1.625     2.197       2.503 2.122 2.622   2.875      
QCISD(T)=FULL         1.620   2.630           2.122 2.614 2.818 2.881 2.941 2.967  
QCISD(TQ)         1.562                   2.769   2.897    
QCISD(TQ)=FULL         1.562                   2.763   2.881    
Coupled Cluster CCD   1.465 1.465 1.729 2.020 2.048 2.961 2.564 2.588 2.353     2.530 2.944   3.241 3.244    
CCSD         1.582         1.932   2.432 2.075 2.551 2.741 2.787 2.855 2.875  
CCSD=FULL         1.581         1.925   2.431 2.075 2.537 2.733 2.786 2.839    
CCSD(T)         1.634 1.662   2.208       2.515 2.126 2.642 2.850   2.985 3.000  
CCSD(T)=FULL         -32.284             2.515 2.131 2.634 2.841   2.969 2.990  
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 1.092 1.261 1.156 1.318 1.046 1.051     1.420
density functional B3LYP 2.777 2.903     2.639 2.643     2.949
Moller Plesset perturbation MP2 2.852 3.043 2.905 3.014 2.708 2.722     3.370
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.