National Institute of Standards and Technology
Computational Chemistry Comparison and Benchmark DataBase
Release 18October 2016
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 NH (Imidogen)

Experimental Electron Affinity is 0.37 ± 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 AM1  
PM3  
PM6  
composite G2 0.309
G3 0.221
G4 0.355
CBS-Q 0.310

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 -8.212 -3.558 -3.558 -2.567 -2.635 -2.622 -1.518 -2.491 -2.476 -2.619 -1.896 -2.809 -2.172 -1.886 -1.471 -1.460 -1.452 -2.172
ROHF         -2.537                          
density functional LSDA -6.437 -1.662 -1.662 -0.504 -0.505 -0.485 1.160 -0.166 -0.146 -0.487   -0.676 0.243   1.236     0.243
SVWN   -1.663         1.160       0.631              
BLYP -6.841 -2.386 -2.386 -1.269 -1.287 -1.270 0.454 -0.954 -0.938 -1.272   -1.446 -0.547         -0.547
B1B95 -6.862 -2.366 -2.366 -1.306 -1.324 -1.315 0.129 -1.172 -1.063 -1.312   -1.497 -0.703   0.202     -0.703
B3LYP -6.682 -2.210 -2.210 -1.124 -1.153 -1.136 0.397 -0.866 -0.850 -1.139 -0.112 -1.319 -0.483 -0.126 0.464 0.495 0.510 -0.483
B3LYPultrafine         -1.153                     0.495    
B3PW91 -6.750 -2.187 -2.187 -1.140 -1.171 -1.152 0.250 -0.913 -0.896 -1.153   -1.339 -0.550         -0.550
mPW1PW91 -6.803 -2.220 -2.237 -1.201 -1.220 -1.202 0.179 -0.971 -0.970 -1.217   -1.383 -0.614         -0.614
M06-2X     -1.192   -1.192                          
PBEPBE -6.886 -2.278 -2.278 -1.193 -1.215 -1.197 0.426 -0.915 -0.897 -1.193   -1.370 -0.520         -0.520
PBE1PBE         -1.266                          
HSEh1PBE   0.498     -1.065   0.371           -0.447          
TPSSh         -1.322   0.100     -1.324     -0.716          
wB97X-D     -2.198   -1.164   0.264   -0.912   -0.226 0.264 -0.577     0.324    
B97D3   -2.311     -1.262       -0.964             0.408    
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 -8.179 -3.040 -3.040 -1.827 -1.708 -1.657 -0.169 -1.502 -1.423 -1.402 -0.688 -1.840 -0.782 -0.291 0.098 0.265 0.310 -0.782
MP2=FULL   -3.039     -1.704 -1.654 -0.166 -1.496 -1.418     -1.837 -0.778 -0.286 0.101     -0.778
MP3         -1.772                          
MP3=FULL         -1.770   -0.325                      
MP4   -3.025     -1.762               -0.603          
B2PLYP         -1.403               -0.666          
Configuration interaction CID         -1.858     -1.670                    
CISD         -1.858                          
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   -3.046 -10.833   -1.787 -1.738 -0.276 -1.586 -1.513     -1.915 -0.895         -0.895
QCISD(T)         -1.773             -1.897 -0.834         -0.834
Coupled Cluster CCD   -3.053     -1.789 -1.736 -0.337 -1.592       -1.913 -0.897         -0.897
CCSD(T)                       -1.898 -0.835         -0.835
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 -2.141 -2.224 -2.067 -2.135 -2.185 -2.182
density functional B3LYP -0.698 -0.758 -0.558 -0.597 -0.671 -0.674
Moller Plesset perturbation MP2 -1.327 -1.230 -1.152 -1.057 -1.316 -1.308
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.