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 H (Hydrogen atom)

Experimental Electron Affinity is 0.75419 ± 0.00002 eV
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 G1 -0.146
G2MP2 -0.032
G2 -0.032
G3 0.482
G3B3 0.495
G3MP2 0.532
G4 0.368
CBS-Q 0.532

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 daug-cc-pVTZ
hartree fock HF -8.382 -2.606 -2.606 -2.062 -2.106 -2.062 -2.062 -0.902 -0.902 -2.062 -0.906 -1.373 -0.901 -0.720 -0.342 -0.331 -0.330 -0.331
ROHF   -2.606 -2.606 -2.062 -2.062 -2.062 -2.062 -0.902 -0.902   -0.906 -1.373 -0.901 -0.720 -0.342 -0.331 -0.330 -0.331
density functional LSDA -7.314 -1.327 -1.327 -0.766 -0.766 -0.766 -0.766 0.556 0.556 -0.766 0.551 -0.017 0.557   1.290 1.311   1.334
SVWN   -1.327     -0.766 -0.766 -0.766 0.556 0.556 -0.766 0.551 -0.017 0.557   1.290 1.311   1.334
BLYP -7.377 -1.802 -1.802 -1.255 -1.255 -1.255 -1.255 0.058 0.058 -1.255 0.052 -0.534 0.058   0.816 0.844   0.888
B1B95 -7.412 -1.805 -1.805 -1.272 -1.272 -1.272 -1.272 -0.040 -0.040 -1.272 -0.045 -0.581 -0.040   0.615 0.636   0.653
B3LYP -7.190 -1.588 -1.588 -1.046 -1.046 -1.046 -1.046 0.210 0.210 -1.046 0.205 -0.342 0.210 0.412 0.887 0.909 0.913 0.927
B3LYPultrafine   -1.588     -1.046 -1.046 -1.046 0.210     0.205 -0.342 0.210   0.887 0.909   0.927
B3PW91 -7.316 -1.611 -1.611 -1.082 -1.082 -1.082 -1.082 0.117 0.117 -1.082 0.112 -0.401 0.117   0.729 0.748   0.763
mPW1PW91 -7.418 -1.707 -1.707 -1.178 -1.178 -1.178 -1.178 0.013 0.013 -1.178 0.008 -0.497 0.013   0.626 0.645   0.660
M06-2X -7.372 -1.816 -1.294 -1.294 -1.294 -1.294 -1.294 -0.006 -0.006 -1.294 -0.011 -0.588 -0.005   0.571 0.622   0.634
PBEPBE -7.597 -1.859 -1.859 -1.320 -1.320 -1.320 -1.320 -0.053 -0.053 -1.320 -0.058 -0.608 -0.052   0.677 0.702   0.742
PBEPBEultrafine   -1.859     -1.320 -1.320 -1.320 -0.053     -0.058 -0.608 -0.052   0.677 0.702   0.742
PBE1PBE -7.539 -1.782 -1.782 -1.249 -1.249 -1.249 -1.249 -0.043 -0.043 -1.249 -0.048 -0.556 -0.042   0.594 0.613   0.627
HSEh1PBE -7.528 -2.029 -1.787 -1.254 -1.254 -1.254 -1.254 -0.034 -0.034 -1.254 -0.039 -0.560 -0.283   0.592 0.614   0.628
TPSSh -7.205 -1.478 -1.478 -0.958 -0.958 -0.958 -0.958 0.169 0.169 -0.958 0.165 -0.305 0.170 0.342 0.750 0.770 0.773 0.792
wB97X-D -7.318 -1.632 -1.632 -1.104 -1.104 -1.104 -1.104 0.139 0.139 -1.104 0.134 -0.417 0.140 0.349 0.793 0.811 0.814 0.814
B97D3 -7.172 -1.560 -1.560 -1.016 -1.016 -1.016 -1.016 0.218 0.218 -1.016 0.213 -0.352 0.219 0.424 0.911 0.941 0.948 0.971
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 daug-cc-pVTZ
Moller Plesset perturbation HF MP2 -8.382 -2.444 -2.444 -1.886 -1.886 -1.710 -1.710 -0.643 -0.460 -1.710 -0.476 -0.937 -0.291 -0.038 0.343 0.438 0.467  
MP2=FULL -8.382 -2.444 -2.444 -1.886 -1.886 -1.710 -1.710 -0.643 -0.460 -1.710 -0.476 -0.937 -0.291 -0.038 0.343 0.438 0.467  
HF ROMP2   -2.444 -2.444 -1.886 -1.886 -1.710 -1.710 -0.643 -0.460 -1.710 -0.476 -0.937 -0.291   0.343     0.449
HF MP3         -1.838   -1.651       -0.380 -0.839 -0.158         0.629
MP3=FULL   -2.402 -2.402 -1.838 -1.838 -1.651 -1.651 -0.555 -0.359 -1.651 -0.380 -0.839 -0.158   0.559 0.623   0.629
HF MP4   -2.391     -1.825       -0.326   -0.347   -0.114   0.632 0.687   0.692
MP4=FULL   -2.391     -1.825       -0.326     -0.812 -0.114   0.632 0.687   0.692
B2PLYP -7.621 -1.916 -1.916 -1.370 -1.370 -1.316 -1.316 -0.122 -0.067 -1.316 -0.075 -0.589 -0.012   0.651 0.695    
B2PLYP=FULL -7.621 -1.916 -1.916 -1.370 -1.370 -1.316 -1.316 -0.122 -0.067 -1.316 -0.075 -0.589 -0.012   0.651 0.695   0.710
B2PLYP=FULLultrafine -7.621 -1.969 -1.969 -1.427 -1.427 -1.427 -1.427 -0.212 -0.212 -1.427 -0.217 -0.729 -0.211   0.409 0.427   0.433
Configuration interaction HF CID   -2.388 -2.388 -1.821 -1.821     -0.500                   0.717
HF CISD   -2.386 -2.386 -1.819 -1.819     -0.495                   0.739
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 daug-cc-pVTZ
Quadratic configuration interaction HF QCISD   -2.386 -2.386 -1.819 -1.819 -1.630 -1.630 -0.495 -0.308 -1.630 -0.329 -0.801 -0.095   0.672 0.728    
HF QCISD(T)         -1.819     -0.495     -0.329 -0.801 -0.095   0.672 0.728   0.739
QCISD(T)=FULL         -1.819   -1.630         -0.801 -0.095 0.176 0.672 0.728 0.740 0.739
HF QCISD(TQ)         -1.819   -2.086         -0.827 -237.766 -1278.363 -3.545 -137.517 -945.885  
QCISD(TQ)=FULL         -1.819   -2.086         -0.827 -238.724 -1280.157 -3.543 -137.618 -947.203  
Coupled Cluster HF CCD   -2.388 -2.388 -1.821 -1.821 -1.638 -1.638 -0.500 -0.317 -1.638 -0.338 -0.810 -0.104   0.657 0.712   0.717
HF CCSD         -1.819         -1.630 -0.329 -0.801 -0.095 0.176 0.672 0.728 0.740 0.739
CCSD=FULL         -1.819         -1.630 -0.329 -0.801 -0.095 0.176 0.672 0.728 0.740 0.739
HF CCSD(T)         -1.819 -1.630 -1.630 -0.495 -0.308 -1.630 -0.329 -0.801 -0.095 0.176 0.672 0.728 0.740 0.739
CCSD(T)=FULL         -1.819           -0.329 -0.801 -0.095 0.176 0.672 0.728 0.740 0.739
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 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
hartree fock HF -2.514 -2.514 -0.902 -0.902 -2.514 -2.514
density functional B3LYP -1.495 -1.495 0.210 0.210 -1.495 -1.495
wB97X-D -1.546 -1.546 0.139 0.139 -1.546 -1.546
Moller Plesset perturbation MP2 -2.347 -2.347 -0.643 -0.643 -2.347 -2.347
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.