National Institute of Standards and Technology
Computational Chemistry Comparison and Benchmark DataBase
Release 18October 2016
NIST Standard Reference Database 101
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XIXIndex of properties
XXH-bond dimers
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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
G4 0.140
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 -0.825 -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 1.857 2.205 2.217 2.222
SVWN                     1.888            
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 0.964 1.288 1.283 1.289
B3LYP -5.950 -0.293 -0.293 -0.043 4.191 -0.055 1.362 0.550 0.550 -2.032 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 0.983        
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        
M06-2X     -0.044                            
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        
PBE1PBE         0.123                        
TPSSh         -2.109   -0.304     -2.043     -1.015        
wB97X-D     -0.147   0.061   1.306   0.600   1.052 1.306 0.820     1.308  
B97D3   -0.207     0.015   1.310   0.571             1.335  
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
Moller Plesset perturbation MP2 -6.690 -0.674 -0.674 -0.386 -2.837 -0.234 0.985 -2.034 0.371 0.043 0.764 0.232 0.776 1.020 1.187 1.265 1.286
MP2=FULL -6.694 -0.675 -0.675 -0.387 -0.229 -0.229 0.989 0.376 0.376 0.048   0.235 0.784 1.029 1.189 1.272 1.294
MP3         -0.288                        
MP4   -0.811     -0.336       0.287       0.742     1.293  
Configuration interaction CID   -0.861 -0.861 -0.554 -0.391     0.223                  
CISD   -0.861 -0.861 -0.556 -0.395     0.218                  
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
Quadratic configuration interaction QCISD   -0.859 -0.859 -0.551 -0.385 -0.385 0.888 0.234 0.234 -0.077              
QCISD(T)         -0.389                        
Coupled Cluster CCD   -0.859 -0.859 -0.550 -0.381 -0.381 0.857 0.239 0.240 -0.068              
CCSD         -0.386                        
CCSD(T)         -0.389             0.094 0.689 0.951 1.143 1.220 1.238
CCSD(T)=FULL         -0.383             0.097 0.698 0.962 1.145 1.227 1.247
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

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 0.672 0.641 0.771 0.739 0.789 0.781
Moller Plesset perturbation MP2 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.