National Institute of Standards and Technology
Computational Chemistry Comparison and Benchmark DataBase
Release 18October 2016
NIST Standard Reference Database 101
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III.D.6.a. (XVII.D.)

Calculated Electron Affininty for CH (Methylidyne)

Experimental Electron Affinity is 1.238 ± 0.0078 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  
composite G4 0.321
CBS-Q 1.177

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 -5.297 -0.539 -0.539 -0.348 -0.449 -0.453 0.436 -0.052 -0.056 -0.438 0.297 -0.180 0.123 0.267 0.455 0.443 0.443 0.123
density functional LSDA -6.793 -1.265 -1.265 -0.952 -0.980 -0.965 0.857 -0.235 -0.218 -0.901   -0.536 0.137   0.900     0.137
SVWN                     1.841              
BLYP -4.917 -0.308 -0.308 -0.057 -0.109 -0.107 1.295 0.472 0.472 -0.067   0.243 0.730         0.730
B1B95 -4.738 -0.120 -0.120 0.103 0.046 0.045 1.215 0.536 0.536 0.083   0.360 0.765   1.247     0.765
B3LYP -4.703 -0.082 -0.082 0.152 0.093 0.094 1.336 0.624 0.624 0.129 1.084 0.423 0.863 1.054 1.365 1.364 1.369 0.863
B3LYPultrafine         0.093                     0.177    
B3PW91 -4.572 0.135 0.135 0.341 0.285 0.287 1.401 0.775 0.775 0.318   0.593 0.994         0.994
mPW1PW91 -4.584 0.139 0.124 0.326 0.283 0.285 1.379 0.762 0.747 0.300   0.588 0.977         0.977
M06-2X     0.070   0.070                          
PBEPBE -4.730 0.013 0.013 0.246 0.197 0.199 1.497 0.732 0.732 0.237   0.532 0.978         0.978
PBE1PBE         0.244                          
TPSSh         0.202   1.313     0.235     0.901          
wB97X-D     0.007   0.149   1.259   0.619   1.038 1.259 0.825     1.270    
B97D3   -0.035     0.129       0.631             1.340    
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
Moller Plesset perturbation MP2 -5.569 -0.511 -0.511 -0.237 -0.196 -0.175 0.978 0.337 0.370 0.035 0.770 0.232 0.753 0.988 1.195 1.260 1.279 0.753
MP2=FULL   -0.513     -0.192 -0.173 0.981 0.341 0.374     0.233 0.754 0.994 -0.157     0.754
MP3         -0.267                          
MP3=FULL         -0.263   0.899                      
MP4   -0.643     -0.299                          
B2PLYP                         0.723          
Configuration interaction CID         -0.364     0.167                    
CISD         -0.357                          
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
Quadratic configuration interaction QCISD   -0.697     -0.353 -0.336 0.830 0.188 0.216     0.080 0.607         0.607
QCISD(T)         -0.356             0.082 0.640         0.640
Coupled Cluster CCD   -0.705     -0.363 -0.342 0.792 0.179       0.077 0.599         0.599
CCSD(T)         -0.357             0.082 0.639     1.169   0.639
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

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 0.146 0.041 0.298 0.190 0.170 0.176
density functional B3LYP 0.690 0.623 0.881 0.817 0.766 0.760
Moller Plesset perturbation MP2 0.338 0.369 0.552 0.571 0.402 0.410
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.