National Institute of Standards and Technology
Computational Chemistry Comparison and Benchmark DataBase
Release 22May 2022
NIST Standard Reference Database 101
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III.D.6.a. (XVII.D.)

Calculated Electron Affininty for CCl2 (dichloromethylene)

Experimental Electron Affinity is 1.603 ± 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
composite G4 1.572
CBS-Q 1.648
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) 6-311+G(3df,2p) TZVP cc-pVDZ cc-pVTZ cc-pVQZ aug-cc-pVDZ aug-cc-pVTZ daug-cc-pVTZ
hartree fock HF -0.684 2.847 1.896 2.637 1.396 1.396 1.610 1.615 1.615 1.222   1.555 1.399 1.337 1.364 1.590 1.449 1.447
density functional LSDA -1.017 8.902 1.833 2.264 1.615 1.615 2.049 2.019 2.019 1.506     1.584 1.803   2.039    
BLYP -1.294 1.882 1.439 1.859 1.246 1.246 1.715 1.664 1.664 1.132     1.188 1.410        
B1B95 -0.914   1.642 2.114 1.335 1.305 1.639 1.605 1.605 1.161     1.271 1.394   1.635    
B3LYP -0.797 2.372 1.812 2.299 1.541 1.541 1.925 1.898 1.898 1.405   1.822 1.493 1.640   1.892 1.819  
B3LYPultrafine         1.542                       1.819  
B3PW91 -0.758 2.438 1.866 2.318 1.557 1.557 1.863 1.844 1.844 1.419     1.529 1.615        
mPW1PW91 -0.712 2.525 1.885 2.355 1.604 1.604 1.911 1.874 1.837 1.424     1.577 1.647   1.845    
M06-2X     1.845               1.685              
PBEPBE -1.264 1.985 1.521 1.921 1.294 1.294 1.705 1.644 1.644 1.176     1.253 1.416   1.675 1.624  
PBE1PBE         1.511                          
TPSSh         1.567   1.870     1.430       1.618        
wB97X-D     1.847   1.525   1.836   1.813     1.756 1.836 1.569     1.710  
B97D3   2.090     1.346   1.729   1.694   1.604 1.622   1.456     1.641 1.642
STO-3G 3-21G 3-21G* 6-31G 6-31G* 6-31G** 6-31+G** 6-311G* 6-311G** 6-31G(2df,p) 6-311+G(3df,2p) TZVP cc-pVDZ cc-pVTZ cc-pVQZ aug-cc-pVDZ aug-cc-pVTZ daug-cc-pVTZ
Moller Plesset perturbation MP2 -1.621 2.009 1.360 1.933 0.974 0.974 1.331 1.264 1.264 1.127   1.269 1.067 1.322   1.622    
MP2=FULL   2.007 1.357 1.931 0.961 0.961 1.320 1.251 1.251       1.056 1.282   1.611    
MP3=FULL         1.038   1.380                      
MP4   1.814     0.887                 1.276        
B2PLYP                           1.458        
B2PLYP=FULLultrafine         1.278               1.280 1.446     1.653  
Configuration interaction CID   2.201 1.507 2.093 1.099     1.370                    
CISD   2.158 1.491 2.060 1.084     1.359                    
STO-3G 3-21G 3-21G* 6-31G 6-31G* 6-31G** 6-31+G** 6-311G* 6-311G** 6-31G(2df,p) 6-311+G(3df,2p) TZVP cc-pVDZ cc-pVTZ cc-pVQZ aug-cc-pVDZ aug-cc-pVTZ daug-cc-pVTZ
Quadratic configuration interaction QCISD   1.951 1.337 1.896 0.965 0.965 1.324 1.267 1.267       1.081          
QCISD(T)         0.894                          
Coupled Cluster CCD   2.084 1.398 2.002 1.023 1.023 1.362 1.316         1.131          
CCSD(T)         0.907                 1.311        
STO-3G 3-21G 3-21G* 6-31G 6-31G* 6-31G** 6-31+G** 6-311G* 6-311G** 6-31G(2df,p) 6-311+G(3df,2p) TZVP cc-pVDZ cc-pVTZ cc-pVQZ aug-cc-pVDZ aug-cc-pVTZ daug-cc-pVTZ
Electron Affinities in eV
Methods with effective core potentials (select basis sets)
CEP-31G CEP-31G* CEP-121G CEP-121G* LANL2DZ SDD cc-pVTZ-PP aug-cc-pVTZ-PP Def2TZVPP
hartree fock HF 2.686 1.550 2.696 1.568 2.657 2.603     1.308
density functional B3LYP 2.538 1.837 2.529 1.836 2.334 2.276     1.622
PBEPBE                 1.408
Moller Plesset perturbation MP2 2.012 1.279 2.055 1.314 1.850 1.821     1.331
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.