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Calculated Electron Affininty for NH3 (Ammonia)

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

Electron Affinities in eV
Methods with standard basis sets
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 daug-cc-pVTZ
hartree fock HF     -5.201 -5.247 -5.292 -2.859 -3.882 -3.911 -5.371   -3.270 -4.575 -3.521 -2.896 -0.954 -0.792 -0.714 -0.235
density functional LSDA -4.269 -4.269   -3.528 -3.564 -1.550 -2.299 -2.340 -3.655   -1.780 -2.929 -2.032   -0.095 -0.008    
BLYP     -3.958 -4.045 -4.095 -2.143 -2.882 -2.927 -4.187   -2.347 -3.499 -2.614   -0.606 -0.504    
B1B95     -4.341 -4.387 -4.387 -2.323 -3.154 -3.195 -4.515   -2.617 -3.798 -2.868   -0.705 -0.586    
B3LYP     -4.027 -4.084 -4.130 -2.115 -2.887 -2.928 -4.219   -2.349 -3.509 -2.605 -2.075 -0.551 -0.444 -0.390  
B3LYPultrafine       -4.084 -4.130 -2.115 -2.887       -2.349 -3.509 -2.606   -0.551 -0.444    
B3PW91     -4.067 -4.110 -4.150 -2.142 -2.935 -2.976 -4.239   -2.398 -3.559 -2.658   -0.576 -0.460    
mPW1PW91     -4.141 -4.182 -4.222 -2.184 -2.990 -3.030 -4.310   -2.456 -3.618 -2.713   -0.596 -0.477    
M06-2X -5.020 -5.020 -4.250 -4.271 -4.305 -2.216 -3.013 -3.047 -4.403 -1.995 -2.485 -3.645 -2.727   -0.761 -0.643    
PBEPBE     -3.937 -4.014 -4.058 -2.065 -2.843 -2.888 -4.149   -2.309 -3.467 -2.578   -0.515 -0.406    
PBEPBEultrafine       -4.014 -4.058 -2.065 -2.843       -2.309 -3.467 -2.578   -0.514 -0.406    
PBE1PBE     -4.167 -4.212 -4.212 -2.190 -3.010 -3.049 -4.339   -2.470 -3.639 -2.728   -0.587 -0.469    
HSEh1PBE     -4.150 -4.194 -4.234 -2.176 -2.985 -3.026 -4.322   -2.447 -3.618 -2.704   -0.584 -0.467    
TPSSh     -4.064 -4.159 -4.201 -2.264 -3.064       -2.525 -3.662 -2.800   -0.650 -0.527    
wB97X-D     -4.353 -4.376 -4.403 -2.369 -3.191 -3.226 -4.489   -2.683 -3.819 -2.927 -2.406 -0.770 -0.614 -0.536  
B97D3                   -2.106                
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 daug-cc-pVTZ
Moller Plesset perturbation MP2     -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     -4.836 -4.830 -4.831 -2.511 -3.442 -3.389 -4.855   -2.783 -4.040 -2.955 -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     -4.787       -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     -4.384 -4.423 -4.454 -2.328 -3.160 -3.168 -4.516   -2.583 -3.773 -2.803   -0.687 -0.573    
B2PLYP=FULL     -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       -4.425                       -0.574    
Configuration interaction CID     -4.865 -4.914     -3.541                      
CISD     -4.831 -4.888     -3.532                      
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 daug-cc-pVTZ
Quadratic configuration interaction QCISD     -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  
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 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     -3.526 -3.503         -3.209
density functional B3LYP -4.230 -4.348 -2.549 -2.553 -4.288 -4.285     -2.317
PBEPBE                 -2.277
wB97X-D -4.551 -4.641 -2.904 -2.876 -4.598 -4.595      
Moller Plesset perturbation MP2 -5.038 -5.174 -3.091 -3.036 -5.052 -5.036     -2.644
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.