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Calculated Electron Affininty for C2H (Ethynyl radical)

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
semi-empirical AM1  
PM3  
PM6  
composite G2 3.062
G3 2.970
G3MP2 3.031
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 Def2TZVPP cc-pVDZ cc-pVTZ cc-pVQZ aug-cc-pVDZ aug-cc-pVTZ aug-cc-pVQZ
hartree fock HF -3.642 0.455 0.455 0.534 0.677 0.679 1.537 1.136 1.140 0.735 1.530   1.420 1.027 1.299 1.415 1.546 1.522 1.515
density functional LSDA -1.130 2.491 2.491 2.629 2.663 2.669 3.677 3.198 3.213 2.749   3.551   3.026 3.398   3.712 3.687  
BLYP -1.736 1.706 1.706 1.852 1.906 1.911 3.016 2.429 2.425 1.995       2.271 2.636   3.040    
B1B95 -1.628 1.868 1.868 1.978 2.042 2.007 2.913 2.389 2.463 2.108   2.801   2.343 2.618   2.960 2.925  
B3LYP -1.563 1.951 1.951 2.083 2.071 2.079 3.055 2.599 2.612 2.208 3.096   2.949   2.812 2.943 3.104 3.078 3.092
B3LYPultrafine   1.952     2.072 2.078 3.069 2.589       2.958   2.423 2.801     3.098  
B3PW91 -1.583 1.997 1.997 2.098 2.093 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   2.003 2.007 3.006 2.481 2.476 2.074 2.972     2.346 2.665   3.028 2.980  
PBEPBEultrafine   1.873     2.003                            
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 3.148 1.908 2.013 2.034 2.039   2.498 2.503 2.101   2.803   2.372 3.565   2.951 2.921  
TPSSh   1.945 1.945 2.017       2.476       2.775     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       2.748        
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 Def2TZVPP cc-pVDZ cc-pVTZ cc-pVQZ aug-cc-pVDZ aug-cc-pVTZ aug-cc-pVQZ
Moller Plesset perturbation MP2 -2.190 1.782 1.782 2.076 2.260 2.290 3.277 2.813 2.838 2.595     3.370 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 -2.179 1.520 1.520 1.654 1.672 1.677 2.600 2.150 2.156 1.735   2.475   2.016 2.324     2.587  
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 Def2TZVPP cc-pVDZ cc-pVTZ cc-pVQZ aug-cc-pVDZ aug-cc-pVTZ aug-cc-pVQZ
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 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         1.092 1.261 1.156 1.318 1.046 1.051
density functional B3LYP         2.777 2.903 2.737 2.732 2.639 2.643
Moller Plesset perturbation MP2         2.852 3.043 2.905 3.014 2.708 2.722
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.