National Institute of Standards and Technology
Computational Chemistry Comparison and Benchmark DataBase
Release 19April 2018
NIST Standard Reference Database 101
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III.D.6.a. (XVII.D.)

Calculated Electron Affininty for CH3O (Methoxy radical)

Experimental Electron Affinity is 1.572 ± 0.004 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  
PM6  
composite G4 1.605

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 Def2TZVPP cc-pVDZ cc-pVTZ cc-pVQZ aug-cc-pVDZ aug-cc-pVTZ aug-cc-pVQZ
hartree fock HF -6.893 -1.767 -1.767   -0.934 -0.929 -0.330 -0.789 -0.788 -0.957 -0.307 -0.484 -0.461 -0.917 -0.584 -0.432 -0.273 -0.307 -0.307
density functional LSDA -3.858 0.884 0.884 1.409 1.439 1.442 2.237 1.773 1.772 1.424       1.547 1.974   2.328    
BLYP -4.495 -0.041   0.512 0.563 0.568 1.450 0.914 0.915 0.547         1.138   1.574    
B1B95   -0.165 -0.165 0.395 0.552 0.514 1.231 0.745 0.748 0.495       0.582 1.007   1.362    
B3LYP -4.663 -0.023 -0.023 0.570 0.655 0.658 1.460 0.940 0.940 0.638 1.501 1.297 1.307 0.739 1.176 1.352 1.557 1.547 1.553
B3LYPultrafine         0.644                         1.546  
B3PW91 -4.631 0.056 0.056 0.608 0.736 0.700 1.405 0.934 0.938 0.684       0.763 1.146   1.487    
mPW1PW91 -4.763 -0.001 -0.043 0.508 0.643 0.644 1.352 0.873 0.852 0.585       0.704 1.081   1.409    
M06-2X     0.028   0.705                            
PBEPBE -4.413 0.135 0.135 0.645 0.700 0.700 1.506 1.004 1.008 0.675 1.542   1.341 0.812 1.215   1.622 1.615  
PBEPBEultrafine         0.699                            
PBE1PBE         0.583                            
HSEh1PBE   -0.077     0.579   1.313               1.036        
TPSSh         0.565   1.293     0.542         1.014        
wB97X-D     -0.042   0.660   1.399   0.902     1.221   1.399 1.098     1.435  
B97D3   0.145     0.719   1.482   1.006   1.514       1.197     1.574  
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 Def2TZVPP cc-pVDZ cc-pVTZ cc-pVQZ aug-cc-pVDZ aug-cc-pVTZ aug-cc-pVQZ
Moller Plesset perturbation MP2 -6.385 -0.646 -0.646 0.176 0.495 0.568 1.447 0.694 0.808 0.736   1.219 1.494 0.645 1.321   1.741 1.845  
MP2=FULL   -0.645     0.499 0.568 1.447 0.697 0.811         0.644          
MP3         0.166                            
MP3=FULL         0.168   1.007                        
B2PLYP         0.502                   1.114        
Configuration interaction CID         0.008     0.159                      
CISD         0.003                            
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 Def2TZVPP cc-pVDZ cc-pVTZ cc-pVQZ aug-cc-pVDZ aug-cc-pVTZ aug-cc-pVQZ
Quadratic configuration interaction QCISD   -0.808       0.293 1.074 0.336 0.467         0.351          
Coupled Cluster CCD         0.185     0.354           0.333          
CCSD         0.170                            
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 Def2TZVPP 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)
daug-cc-pVDZ daug-cc-pVTZ daug-cc-pVQZ Sadlej_pVTZ CEP-31G CEP-31G* CEP-121G CEP-121G* LANL2DZ SDD
hartree fock HF         -0.836 -0.720 -0.678 -0.561    
density functional B3LYP         0.693 0.741   1.038   0.707
Moller Plesset perturbation MP2         0.473 0.766   1.015 0.459 0.466
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.