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 PM6  
composite 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                      
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 -1.080 -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                          
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                          
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         -1.065                          
TPSSh             0.100                      
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                          
Quadratic configuration interaction QCISD   -3.046     -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

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.