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Calculated Electron Affininty for NH3 (Ammonia)

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 -1.714
G3 -0.415
G3B3 -0.488
G4 -0.897
CBS-Q -0.452

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
hartree fock HF -11.549 -5.726 -5.726 -5.201 -5.247 -5.292 -2.859 -3.882 -3.911 -5.371 -3.270 -4.575 -3.521 -2.896 -0.954 -0.793 -0.714
density functional LSDA -9.835 -4.269 -4.269 -3.534 -3.528 -3.564 -1.550 -2.299 -2.340 -3.655 -1.780 -2.929 -2.032   -0.095 -0.008  
SVWN   -4.269     -3.528 -3.564 -1.550 -2.298 -2.340 -3.655   -2.930 -2.032   -0.095 -0.008  
BLYP -9.386 -4.541 -4.541 -3.958 -4.046 -4.096 -2.143 -2.882 -2.927 -4.188 -2.347 -3.499 -2.614   -0.606 -0.504  
B1B95 -10.115 -4.930 -4.930 -4.361 -4.387 -4.673 -2.345 -3.430 -3.216 -4.531 -2.617 -3.812 -2.868   -0.705 -0.585  
B3LYP -9.712 -4.619 -4.619 -4.027 -4.084 -4.130 -2.115 -2.887 -2.928 -4.220 -2.349 -3.508 -2.606 -2.075 -0.551 -0.444 -0.390
B3LYPultrafine   -4.619     -4.084 -4.130 -2.115 -2.887     -2.349 -3.509 -2.605   -0.551 -0.444  
B3PW91 -9.916 -4.665 -4.665 -4.067 -4.110 -4.150 -2.142 -2.935 -2.976 -4.240 -2.398 -3.559 -2.658   -0.576 -0.459  
mPW1PW91 -10.052 -4.716 -4.734 -4.141 -4.166 -4.206 -2.168 -2.974 -3.030 -4.311 -2.456 -3.601 -2.698   -0.595 -0.477  
M06-2X -10.307 -5.020 -13.658 -4.248 -4.272 -4.305 -2.217 -3.012 -3.046 -4.404 -2.485 -3.645 -2.727   -0.763 -0.644  
PBEPBE -9.689 -4.529 -4.529 -3.937 -4.014 -4.058 -2.065 -2.844 -2.888 -4.150 -2.309 -3.467 -2.579   -0.515 -0.406  
PBEPBEultrafine   -4.531     -4.014 -4.058 -2.065 -2.843     -2.309 -3.467 -2.578   -0.515 -0.407  
PBE1PBE -10.174 -4.754 -4.754 -4.167 -4.211 -4.489 -2.190 -3.009 -3.049 -4.339 -2.469 -3.639 -2.727   -0.587 -0.469  
HSEh1PBE -10.137 -4.766 -4.766 -4.150 -4.194 -4.235 -2.176 -2.985 -3.026 -4.322 -2.447 -3.618 -2.704   -0.584 -0.467  
TPSSh   -4.570 -4.570 -4.063 -4.159 -4.201 -2.264 -3.064     -2.525 -3.662 -2.800   -0.650 -0.527  
wB97X-D -10.111 -4.930 -4.930 -4.354 -4.376 -4.404 -2.369 -3.192 -3.226 -4.490 -2.683 -3.819 -2.927 -2.407 -0.770 -0.615 -0.536
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
Moller Plesset perturbation MP2 -11.642 -5.621 -5.621 -4.835 -4.826 -4.822 -2.509 -3.439 -3.383 -4.840 -2.780 -4.034 -2.939 -2.346 -0.745 -0.621 -0.561
MP2=FULL -11.643 -5.625 -5.625 -4.836 -4.830 -4.831 -2.511 -3.443 -3.389 -4.855 -2.783 -4.040 -2.954 -2.356 -0.746 -0.624 -0.563
MP3         -4.866   -2.547       -2.829 -4.079 -2.992        
MP3=FULL   -5.698 -5.698 -4.853 -4.871 -4.876 -2.550 -3.484 -3.438 -4.898 -2.831 -4.085 -3.008   -0.754 -0.631  
MP4   -5.616     -4.786       -3.368   -2.762 -4.016 -2.920   -0.719 -0.595  
MP4=FULL   -5.619     -4.791       -3.374     -4.023 -2.937   -0.720 -0.599  
B2PLYP -10.478 -5.017 -5.017 -4.384 -4.423 -4.455 -2.328 -3.160 -3.168 -4.516 -2.583 -3.773 -2.803   -0.687 -0.573  
B2PLYP=FULL -10.479 -5.018 -5.018 -4.385 -4.425 -4.457 -2.329 -3.161 -3.169 -4.521 -2.584 -3.775 -2.808   -0.687 -0.574  
B2PLYP=FULLultrafine -10.568 -5.157 -5.157 -4.553 -4.602 -4.646 -2.460 -3.324 -3.358 -4.733 -2.758 -3.972 -3.008   -0.771 -0.643  
Configuration interaction CID   -5.623 -5.623 -4.865 -4.914     -3.541                  
CISD     -5.517 -4.831 -4.888     -3.532                  
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
Quadratic configuration interaction QCISD   -5.414 -5.414 -4.756 -4.808 -4.820 -2.528 -3.467 -3.424 -4.837 -2.820 -4.064 -2.993   -0.737 -0.611  
QCISD(T)         -4.760     -3.422     -2.767 -4.011 -2.927   -0.708 -0.584  
QCISD(T)=FULL         -4.765   -2.491         -4.018 -2.944 -2.337 -0.708 -0.588 -0.528
QCISD(TQ)         -4.758   -2.488         -4.008 -2.928   -0.709 -0.585  
QCISD(TQ)=FULL         -4.763   -2.491         -4.014 -2.945 -2.339 -0.709 -0.589  
Coupled Cluster CCD   -5.649 -5.649 -4.817 -4.859 -4.864 -2.554 -3.485 -3.444 -4.889 -2.839 -4.090 -3.014   -0.761 -0.635  
CCSD         -4.816         -4.844 -2.822 -4.067 -2.996 -2.398 -0.739 -0.614 -0.553
CCSD=FULL         -4.821         -4.861 -2.825 -4.074 -3.012 -2.409 -0.740 -0.617 -0.556
CCSD(T)         -4.763 -4.773   -3.424     -2.768 -4.013 -2.928 -2.327 -0.709 -0.585 -0.527
CCSD(T)=FULL         -4.768           -2.771 -4.019 -2.945 -2.338 -0.710 -0.589 -0.529
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

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 -5.224 -5.357 -3.526 -3.503 -5.263 -5.262
density functional B3LYP -4.230 -4.348 -2.548 -2.553 -4.288 -4.285
wB97X-D -4.550 -4.642 -2.903 -2.877 -4.598 -4.596
Moller Plesset perturbation MP2 -5.038 -5.174 -3.091 -3.036 -5.052 -5.035
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.