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III.D.6.a. (XVII.D.)

Calculated Electron Affininty for C2 (Carbon diatomic)

Experimental Electron Affinity is 3.273 ± 0.008 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 PM3  
PM6  
composite G4 3.177
CBS-Q 3.172

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 cc-pV(T+d)Z
hartree fock HF -0.620 3.740 3.740 3.801 3.771 3.771 4.488 4.218 4.218 3.812 4.466 4.074 4.355 4.459 4.521 4.539 4.541 4.355
density functional LSDA -0.394 3.567 3.567 3.629 3.624 3.624 4.542 4.201 4.201 3.696   3.969 4.351   4.582     4.351
SVWN   3.567         4.542                      
BLYP -0.991 2.852 2.852   2.917       3.482 3.007   3.263 3.672         3.672
B1B95 -0.697 3.204 3.204 3.233 3.319 3.215 4.019 3.693 3.693 3.269   3.533 3.933   4.161     3.933
B3LYP -0.541 3.367 3.367 3.423 3.415 3.415 4.319 3.949 3.949 3.490 4.257 3.748 4.116 4.238 4.352 4.365 4.367 4.116
B3LYPultrafine         3.415                          
B3PW91 -0.453 3.517 3.517 3.535 3.521 3.521 4.299 4.008 4.008 3.576   3.835 4.138         4.138
mPW1PW91 -0.409 3.596 3.575 3.590 3.595 3.595 4.371 4.068 4.049 3.625   3.904 4.197         4.197
M06-2X         3.451                          
PBEPBE -0.836 3.079 3.079 3.113 3.105 3.105 4.019 3.616 3.616 3.171   3.433 3.779         3.779
PBE1PBE         3.529                          
HSEh1PBE         3.619                          
TPSSh             4.175                      
Moller Plesset perturbation MP2 -2.801 1.744 1.744 1.867 2.101 2.101 2.981 2.660 2.660 2.382 2.910 2.539 2.982 3.154 3.213 3.270 3.292 2.982
MP2=FULL   1.741     2.103 2.103 2.983 2.662 2.663     2.538 2.985 3.163 3.210     2.985
MP3         2.959                          
MP3=FULL         2.966   3.787                      
MP4         1.754               2.770          
B2PLYP         2.757               3.506          
Configuration interaction CID         2.815     3.372                    
CISD         2.688                          
Quadratic configuration interaction QCISD   1.586     2.166 2.166 3.029 2.747 2.747     2.601 3.126         3.126
QCISD(T)         1.899                          
Coupled Cluster CCD         2.454     3.035       2.895            
CCSD         2.247                          
CCSD(T)   1.281     1.908   2.815   2.491     2.362 2.895   3.082 3.200   2.895
CCSD(T)=FULL         1.911                          

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 4.236 4.195 4.328 4.329 4.259 4.265
density functional B3LYP 3.992 3.970 4.085 4.085 3.973 3.965
Moller Plesset perturbation MP2 2.486 2.712 2.563 2.776 2.417 2.419
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.