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Release 22May 2022
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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
composite G2 5.330
G3 5.274
G3B3 -2.017
G3MP2 -2.006
G4 -1.982
CBS-Q 5.317
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) 6-311+G(3df,2p) TZVP cc-pVDZ cc-pVTZ cc-pVQZ aug-cc-pVDZ aug-cc-pVTZ aug-cc-pVQZ cc-pV(T+d)Z daug-cc-pVDZ 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 -1.555 -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 -0.351 -0.327
BLYP -6.314 -3.372 -3.372 -2.436 -2.788 -2.788 -1.542 -2.625 -2.625 -2.835   -2.070 -2.992 -2.421   -1.514 -1.547   -2.421 -0.721 -0.315
B1B95 -6.222 -3.272 -3.272 -2.435 -2.772 -2.846 -1.879 -2.757 -2.757 -2.908   -2.237 -3.032 -2.529 -2.308 -1.794 -1.850 -1.787 -2.529 -0.586  
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 -0.837 -0.790
B3LYPultrafine   -3.087     -2.576 -2.576 -1.499 -2.449       -1.956 -2.773 -2.277   -1.489 -1.552     -0.838 -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 -0.861 -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 -2.733 -2.313   -1.603 -1.671   -2.292 -0.938 -0.880
M06-2X -6.231 -3.075 -3.075 -2.263 -2.744 -2.744 -1.851 -2.608 -2.608 -2.841 -1.944 -2.169 -2.949 -2.439   -1.861 -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 -0.703 -0.655
PBEPBEultrafine   -3.183     -2.687 -2.687 -1.534 -2.548       -2.041 -2.877 -2.360   -1.504 -1.524     -0.702 -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     -0.958 -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     -0.916 -0.851
TPSSh -6.147 -2.997 -2.997 -2.196 -2.583 -2.583 -1.621 -2.475 -2.475 -2.670   -2.049 -2.777 -2.335 -2.120 -1.617 -1.670 -1.598   -0.901 -0.852
wB97X-D -6.082 -3.026 -3.026 -2.180 -2.599 -2.599 -1.662 -2.516 -2.516 -2.674   -2.093 -2.792 -2.400 -2.180 -1.672 -1.785     -0.671 -0.559
B97D3 -6.173 -3.119 -3.119 -2.309 -2.673 -2.673 -1.625 -2.551 -2.551 -2.746 -1.749 -2.082 -2.871 -2.393 -2.158 -1.620 -1.668 -1.555   -0.656 -0.593
STO-3G 3-21G 3-21G* 6-31G 6-31G* 6-31G** 6-31+G** 6-311G* 6-311G** 6-31G(2df,p) 6-311+G(3df,2p) TZVP cc-pVDZ cc-pVTZ cc-pVQZ aug-cc-pVDZ aug-cc-pVTZ aug-cc-pVQZ cc-pV(T+d)Z daug-cc-pVDZ 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 -0.779 -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 -1.504 -1.373
MP3         -3.154   -3.303         -2.686 -3.333 -2.713           -1.518 -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     -1.519 -0.661
MP4   -4.066     -3.287       -3.219     -2.766 -3.467 -2.795   -2.101 -2.068     -1.501 -0.653
MP4=FULL   -4.068     -3.292       -3.220       -3.471 -2.821   -2.105 -2.100     -0.775 -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     -0.658 -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     -0.658 -0.554
B2PLYP=FULLultrafine -1.277 3.068 3.068 4.026 -2.910 4.173 5.218 4.357 -2.805 4.237   4.897 3.961 4.649   5.276 5.374     6.422 6.665
Configuration interaction CID   -3.914 -3.914 -2.947 -3.215     -3.159                       -1.527 -0.664
CISD   -3.911 -3.911 -2.940 -3.211     -3.157                       -1.527 -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) 6-311+G(3df,2p) TZVP cc-pVDZ cc-pVTZ cc-pVQZ aug-cc-pVDZ aug-cc-pVTZ aug-cc-pVQZ cc-pV(T+d)Z daug-cc-pVDZ daug-cc-pVTZ
Quadratic configuration interaction QCISD   -3.715 -3.961 -2.912 -2.812 -3.208 -2.233 -3.187 -3.141 -3.055   -2.706 -3.398 -2.767   -2.027 -2.048   -2.750 -2.016 -1.365
QCISD(T)         -3.234     -3.164       -2.705 -3.417 -2.743   -2.025 -1.998     -1.498 -0.655
QCISD(T)=FULL         -3.238   -2.220           -3.421 -2.771 -2.433 -2.029 -2.032 -1.979   -0.778 -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 -3.195 -3.147 -3.064   -2.731 -3.393 -2.765   -2.123 -2.118     -0.783 -0.659
CCSD         -2.791         -3.051   -2.705 -3.366 -2.748 -2.454 -2.044 -2.058 -2.032   -1.503 -0.658
CCSD=FULL         -3.188         -3.065   -2.704 -3.370 -2.774 -2.466 -2.049 -2.091 -2.040   -1.503 -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   -0.778 -0.655
CCSD(T)=FULL         -3.237             -2.703 -3.419 -2.769 -2.432 -2.030 -2.032 -1.978   -0.778 -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) 6-311+G(3df,2p) TZVP cc-pVDZ cc-pVTZ cc-pVQZ aug-cc-pVDZ aug-cc-pVTZ aug-cc-pVQZ cc-pV(T+d)Z daug-cc-pVDZ 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 cc-pVTZ-PP aug-cc-pVTZ-PP Def2TZVPP
hartree fock HF -2.017 -2.671 -2.029 -2.833 -2.221 -2.214     -2.879
density functional B3LYP -1.463 -1.947 -1.455 -2.024 -1.684 -1.686     -1.992
PBEPBE                 -2.068
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     -2.632
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.