National Institute of Standards and Technology
Computational Chemistry Comparison and Benchmark DataBase
Release 17bSeptember 2015
NIST Standard Reference Database 101
IIntroduction
IIExperimental data
IIICalculated data
IVData comparisons
VCost comparisons
VIInput and output files
VIITutorials and Units
VIIILinks to other sites
IXFeedback
XOlder CCCBDB versions
XIIGeometries
XIII Vibrations
XIVReaction data
XVEntropy data
XVIBibliographic data
XVIIIon data
XVIIIBad calculations
XIXIndex of properties
XXH-bond dimers
XXIOddities

NIST policy on privacy, security, and accessibility.

Please rate our products
© 2013 copyright by the U.S. Secretary of Commerce on behalf of the United States of America. All rights reserved.

The National Institute of Standards and Technology (NIST) is an agency of the U.S. Department of Commerce.

Please send questions, comments, corrections, additions and suggestions to cccbdb@nist.gov.

return to home page

III.D.6.a. (XVII.D.)

Calculated Electron Affininty for NO3 (Nitrogen trioxide)

Experimental Electron Affinity is 3.937 ± 0.014 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 PM6  
composite G4 3.862

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 cc-pV(T+d)Z
hartree fock HF         4.077   4.465       2.905          
density functional LSDA -1.764 2.793 2.793 3.749 3.298 3.298 4.164 3.576 3.576 3.231   3.164 3.733 4.097   3.733
SVWN   2.793     3.298   4.164                  
BLYP -2.376 1.972 1.972 2.922 2.494 2.494 3.462 2.756       2.353 2.947 3.404    
B1B95         2.864 2.865 3.549 3.026 3.026     2.746   3.476    
B3LYP           3.140 3.948 3.352   3.043 3.776 3.007 3.494 3.877 3.866  
B3LYPultrafine                         3.494   3.867  
B3PW91         3.179 3.179 3.869 3.364 3.364     3.058 3.462 3.791    
M06-2X     -40.496   3.715                      
PBEPBE -2.310 2.170 2.169 3.046 2.586 2.586 3.460 2.813 2.813     2.464 2.977   3.406  
PBEPBEultrafine         2.586                      
PBE1PBE         3.152                      
HSEh1PBE   2.854     3.141   3.833           3.425      
TPSSh         2.934   3.652     2.829     3.226      
wB97X-D     3.036   3.363       3.513       3.594   3.891  
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 cc-pV(T+d)Z
Moller Plesset perturbation MP2         3.589     3.638     4.078   3.371      
MP2=FULL                 3.645              
MP3=FULL         3.455   4.101                  
B2PLYP         3.277               3.639      
B2PLYP=FULLultrafine         10.620                      
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 cc-pV(T+d)Z
Quadratic configuration interaction QCISD         3.289                      
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 cc-pV(T+d)Z
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.