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 N2 (Nitrogen diatomic)

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.
Electron Affinities in eV
Methods with predefined basis sets
semi-empirical AM1  
PM3  
PM6  
composite G2 -2.039
G3 -2.007
G3B3 -2.017
G3MP2 -2.006
G4 -1.982
CBS-Q -1.968

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 daug-cc-pVTZ
hartree fock HF -6.796 -3.492 -3.492 -2.602 -3.218 -3.218 -2.507 -3.187 -3.187 -3.328 -2.841 -3.396 -3.080 -2.905 -2.519 -2.637 -2.647 -3.080 -0.677
density functional LSDA -5.860 -2.763 -2.763 -1.824 -2.168 -2.168 -1.016 -2.006 -2.006 -2.225 -1.499 -2.372 -1.824   -0.997 -1.041   -1.824 -0.327
SVWN   -2.763     -2.168 -2.168 -1.016 -2.006 -2.006 -2.225 -1.499 -2.372 -1.824   -0.997 -1.041     -0.327
BLYP -6.313 -3.372 -3.372 -2.436 -2.788 -2.788 -1.542 -2.625 -2.625 -2.835 -2.069 -2.992 -2.421   -1.514 -1.547   -2.421 -0.315
B1B95 -6.170 -3.185 -3.185 -2.435 -2.771 -2.771 -1.801 -2.679 -2.679 -2.908 -2.237 -3.032 -2.529 -2.308 -1.794 -1.850 -1.787 -2.529 -0.322
B3LYP -6.036 -3.087 -3.087 -2.170 -2.576 -2.576 -1.499 -2.449 -2.449 -2.640 -1.956 -2.773 -2.277 -2.036 -1.489 -1.552 -1.495 -2.277 -0.790
B3LYPultrafine   -3.087     -2.576 -2.576 -1.499 -2.449     -1.956 -2.773 -2.277   -1.489 -1.552     -0.365
B3PW91 -6.015 -2.952 -2.952 -2.120 -2.526 -2.526 -1.572 -2.420 -2.420 -2.597 -1.996 -2.713 -2.279   -1.565 -1.622   -2.279 -0.364
mPW1PW91 -6.020 -2.951 -2.951 -2.128 -2.548 -2.548 -1.607 -2.452 -2.452 -2.622 -2.034 -2.732 -2.313   -1.603 -1.671   -2.292 -0.880
M06-2X -6.231 -3.075 -2.744 -2.263 -2.745 -2.745 -1.851 -2.608 -2.608 -2.841 -2.170 -2.949 -2.439   -1.862 -1.873     -1.086
PBEPBE -6.281 -3.183 -3.183 -2.331 -2.687 -2.687 -1.534 -2.548 -2.548 -2.736 -2.041 -2.877 -2.360 -2.108 -1.504 -1.353 -1.429 -2.360 -0.655
PBEPBEultrafine   -3.183     -2.687 -2.687 -1.534 -2.548     -2.041 -2.877 -2.360   -1.504 -1.524     -0.655
PBE1PBE -6.121 -3.006 -3.006 -2.178 -2.601 -2.601 -1.641 -2.503 -2.503 -2.668 -2.068 -2.782 -2.352   -1.631 -1.687     -0.897
HSEh1PBE -6.123 -3.022 -3.022 -2.182 -2.601 -2.601 -1.633 -2.501 -2.501 -2.670 -2.057 -2.788 -2.349   -1.625 -1.682     -0.851
TPSSh -6.148 -2.997 -2.997 -2.195 -2.583 -2.583 -1.621 -2.475 -2.475 -2.670 -2.049 -2.776 -2.335 -2.120 -1.617 -1.670 -1.598   -0.852
wB97X-D -6.082 -3.026 -3.026 -2.180 -2.598 -2.598 -1.661 -2.516 -2.516 -2.674 -2.093 -2.791 -2.400 -2.180 -1.672 -1.785 -1.447   -0.559
B97D3 -6.174 -3.119 -3.119 -2.309 -2.673 -2.673 -1.625 -2.551 -2.551 -2.746 -2.081 -2.871 -2.393 -2.158 -1.620 -1.668 -1.555   -0.592
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 daug-cc-pVTZ
Moller Plesset perturbation MP2 -8.364 -4.244 -4.244 -3.352 -3.384 -3.384 -2.410 -3.309 -3.309 -3.229 -2.866 -3.560 -2.906 -2.596 -2.236 -2.189 -2.153 -2.906 -0.656
MP2=FULL -8.367 -4.247 -4.247 -3.355 -3.388 -3.388 -2.414 -3.310 -3.310 -3.241 -2.865 -3.564 -2.929 -2.602 -2.240 -2.214 -2.155 -2.929 -1.373
MP3         -3.154   -3.303       -2.686 -3.333 -2.713           -0.661
MP3=FULL   -3.867 -3.867 -2.872 -3.158 -3.158 -2.253 -3.095 -3.095 -3.021 -2.684 -3.337 -2.740   -2.088 -2.097     -0.661
MP4   -4.066     -3.287       -3.219   -2.766 -3.467 -2.795   -2.101 -2.068     -0.653
MP4=FULL   -4.068     -3.292       -3.220     -3.471 -2.821   -2.105 -2.100     -0.653
B2PLYP -6.853 -3.510 -3.510 -2.601 -2.908 -2.908 -1.869 -2.805 -2.805 -2.904 -2.327 -3.098 -2.557   -1.802 -1.836     -0.554
B2PLYP=FULL -6.854 -3.511 -3.511 -2.601 -2.910 -2.910 -1.870 -2.805 -2.805 -2.908 -2.327 -3.099 -2.564   -1.803 -1.844     -0.554
B2PLYP=FULLultrafine -6.274 -3.247 -3.247 -2.330 -2.824 -2.824 -1.907 -2.741 -2.741 -2.909 -2.308 -3.013 -2.599   -1.909 -2.003     -0.560
Configuration interaction CID   -3.914 -3.914 -2.947 -3.215     -3.159                     -0.664
CISD   -3.911 -3.911 -2.940 -3.211     -3.157                     -0.664
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 daug-cc-pVTZ
Quadratic configuration interaction QCISD   -3.715 -3.928 -2.912 -2.812 -3.208 -2.214 -2.643 -3.141 -3.054 -2.706 -3.380 -2.696   -2.027 -2.048   -2.750 -1.365
QCISD(T)         -3.234     -3.164     -2.705 -3.417 -2.743   -2.025 -1.998     -0.655
QCISD(T)=FULL         -3.238   -2.220         -3.421 -2.771 -2.433 -2.029 -2.032 -1.979   -0.655
QCISD(TQ)         -3.234   -2.220         -3.417 -2.742 -2.424 -2.033 -2.004 -1.976    
Coupled Cluster CCD   -3.939 -3.939 -2.935 -2.773 -3.197 -2.281 -2.596 -3.147 -3.064 -2.731 -3.393 -2.765   -2.123 -2.118     -0.659
CCSD         -2.791         -3.051 -2.705 -3.366 -2.748 -2.454 -2.044 -2.058 -2.032   -0.658
CCSD=FULL         -3.188         -3.065 -2.704 -3.370 -2.774 -2.460 -2.049 -2.091 -2.046   -0.658
CCSD(T)         -3.232 -3.232 -2.217 -3.162 -3.162 -3.057 -2.704 -3.416 -2.742 -2.423 -2.026 -1.998 -1.968   -0.655
CCSD(T)=FULL         -3.237           -2.703 -3.419 -2.769 -2.432 -2.030 -2.032 -1.978   -0.655
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 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 -2.017 -2.671 -2.029 -2.833 -2.221 -2.214
density functional B3LYP -1.463 -1.947 -1.455 -2.024 -1.684 -1.686
wB97X-D -1.579 -2.061 -1.560 -2.142 -1.803 -1.803
Moller Plesset perturbation MP2 -2.788 -2.899 -2.744 -2.900 -2.956 -2.956
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.