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 CH2 (Methylene)

Experimental Electron Affinity is 0.652 ± 0.006 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 0.735
G3 0.657
G3B3 0.639
G4 0.700
CBS-Q 0.695

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 -6.557 -2.280 -2.280 -2.134 -1.956 -1.959 -1.049 -1.496 -1.512 -1.862 -1.206 -1.614 -1.302 -1.157 -0.930 -0.956 -0.958 -1.302
density functional SVWN   -0.327     0.036   1.316       1.055              
BLYP -4.843 -0.917 -0.917 -0.728 -0.601 -0.591 0.728 0.011 0.001 -0.483   -0.217 0.249         0.249
B1B95 -4.954 -0.974 -0.974 -0.807 -0.660 -0.650 0.464 -0.230 -0.132 -0.543   -0.296 0.090   0.571 0.556   0.090
B3LYP -4.796 -0.822 -0.822 -0.646 -0.500 -0.493 0.696 0.071 0.060 -0.387 0.446 -0.130 0.300 0.483 0.799 0.793 0.797 0.300
B3LYPultrafine         -0.500                     0.792    
B3PW91 -4.920 -0.856 -0.856 -0.706 -0.555 -0.545 0.516 -0.028 -0.037 -0.442   -0.202 0.188         0.188
mPW1PW91 -4.994 -0.904 -0.921 -0.776 -0.603 -0.594 0.454 -0.082 -0.107 -0.507   -0.249 0.131         0.131
M06-2X     -0.688   -0.689                          
PBEPBE -4.958 -0.869 -0.869 -0.703 -0.568 -0.556 0.663 0.004 -0.003 -0.448   -0.191 0.239         0.239
PBE1PBE         -0.636                          
HSEh1PBE   -0.958     -0.645   0.442           0.105          
TPSSh         -0.650   0.394     -0.550     0.059          
wB97X-D     -0.888   -0.551   0.532   -0.025   0.321 0.532 0.186     0.620    
B97D3   -0.834     -0.545       0.018             0.723    
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 -6.409 -1.814 -1.814 -1.570 -1.229 -1.146 0.041 -0.613 -0.505 -0.820 -0.151 -0.648 -0.028 0.249 0.407 0.526 0.573 -0.028
MP2=FULL -6.409 -1.813 -1.813 -1.568 -1.230 -1.149 0.040 -0.610 -0.504 -0.823   -0.649 -0.050 0.240     0.565  
MP3         -1.195                          
MP3=FULL         -1.197   0.022                      
MP4   -1.748     -1.140       -0.414       0.069          
B2PLYP         -0.787               0.132          
Configuration interaction CID   -1.819 -1.819 -1.583 -1.250     -0.665                    
CISD     -1.809 -1.575 -1.239     -0.657                    
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   -1.770 -7.292 -1.526 -1.171 -1.092 0.061 -0.571 -0.470 -0.766   -0.597 -0.024         -0.024
QCISD(T)         -1.143             -0.559 0.051   0.510 0.604   0.051
Coupled Cluster CCD   -1.783 -1.783 -1.538 -1.187 -1.104 0.017 -0.585 -0.479 -0.777   -0.603 -0.030   0.385 0.460   -0.030
CCSD(T)         -0.506             -0.560 0.050 0.314 0.504 0.599 0.629 0.050
CCSD(T)=FULL         -1.148                 0.303        
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 -1.596 -1.446 -1.443 -1.293 -1.632 -1.629
density functional B3LYP -0.155 -0.034 0.092 0.210 -0.168 -0.171
Moller Plesset perturbation MP2 -0.950 -0.649 -0.700 -0.402 -0.949 -0.940
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.