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

Calculated Electron Affininty for C (Carbon atom)

Experimental Electron Affinity is 1.262114 ± 0.000044 eV
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 PM6  
composite G1 1.187
G2MP2 1.109
G2 1.190
G3 1.194
G3B3 1.196
G3MP2 -0.431
CBS-Q 1.189
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
hartree fock HF -6.422 -0.682 -0.682 -0.463 -0.527 -0.527 0.470 -0.051 -0.051 -0.511 0.326 -0.192 0.125 0.282 0.468 0.453 0.452
density functional LSDA -5.369 0.420 0.420 0.687 0.684 0.684 2.200 1.354 1.354 0.735   1.083 1.633   2.205    
BLYP -6.221 -0.537 -0.537 -0.270 -0.277 -0.277 1.333 0.372 0.372 -0.225   0.121 0.673        
B1B95 -5.900 -0.288 -0.288 -0.042 -0.054 -0.054 1.282 0.510 0.510 -0.004   0.320 0.755   1.288    
B3LYP -5.950 -0.293 -0.293 -0.043 -0.055 -0.055 1.362 0.550 0.550   1.060 0.329 0.818 1.031 1.368 1.370 1.376
B3LYPultrafine         -0.055                        
B3PW91 -5.751 -0.031 -0.031 0.190 0.171 0.171 1.457 0.745 0.745 0.207   0.543 0.984        
mPW1PW91 -5.760 -0.029 -0.044 0.174 0.165 0.165 1.425 0.724 0.710 0.184   0.533 0.957        
PBEPBE -5.926 -0.162 -0.162 0.088 0.070 0.070 1.566 0.675 0.675 0.112   0.455 0.953        
Moller Plesset perturbation MP2FC -6.690 -0.674 -0.674 -0.386 -0.234 -0.234 0.985 0.371 0.371 0.043 0.764 0.232 0.776   1.187 1.265  
MP2FU   -0.675     -0.229 -0.229 0.989 0.376 0.376     0.235 0.784   1.189    
MP3         -0.288                        
MP4   -0.811     -0.336               0.742     1.293  
Configuration interaction CID         -0.391     0.223                  
CISD   -0.861     -0.395                        
Quadratic configuration interaction QCISD   -0.859   -0.551 -0.385 -0.385 0.888 0.234                  
QCISD(T)         -0.389                        
Coupled Cluster CCD   -0.859 -0.859 -0.549 -0.381 -0.381 0.857 0.240                  
CCSD         -0.385                        
CCSD(T)         -0.389             0.095 0.689   1.143 1.220  
CCSD(T)=FULL         -0.383             0.097 0.698   1.145 1.227  
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 0.201 0.122 0.296 0.216 0.222 0.229
density functional B3LYP 0.673 0.641 0.772 0.740 0.789 0.781
Moller Plesset perturbation MP2FC 0.342 0.465 0.502 0.608 0.418 0.428
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.