National Institute of Standards and Technology
Computational Chemistry Comparison and Benchmark DataBase
Release 17bSeptember 2015
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) TZVP cc-pVDZ cc-pVTZ aug-cc-pVDZ aug-cc-pVTZ
hartree fock HF -6.893 -1.767 -1.767   -0.934 -0.929 -0.330 -0.789 -0.788 -0.957 -0.484 -0.917 -0.584 -0.273 -0.307
density functional SVWN                     2.097        
BLYP -4.495 -0.041   0.512 0.565 0.568 1.450 0.914 0.915 0.547     1.138    
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         0.655         0.638 1.297       1.547
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    
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    
M06-2X     0.705                        
PBEPBE -4.413 0.135 0.135 0.645 0.700 0.700 1.506 1.004 1.008 0.675   0.812 1.215    
TPSSh         0.565   1.293     0.542     1.014    
wB97X-D     -0.042   0.660       0.902       1.098   1.435
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 aug-cc-pVDZ aug-cc-pVTZ
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 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                         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) TZVP cc-pVDZ cc-pVTZ aug-cc-pVDZ aug-cc-pVTZ
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) TZVP cc-pVDZ cc-pVTZ aug-cc-pVDZ aug-cc-pVTZ

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 -0.836 -0.720 -0.678 -0.561    
density functional B3LYP 0.693 0.741   1.038    
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.