return to home page Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
You are here: Home > Ions > Electron Affinity > Calculated Electron affinity OR Calculated > Energy > Ion > Calculated Electron affinity

Calculated Electron Affininty for NH (Imidogen)

18 06 04 13 53
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
composite G4 0.355

Electron Affinities in eV
Methods with standard basis sets
STO-3G 3-21G 3-21G* 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 aug-cc-pVDZ aug-cc-pVTZ cc-pV(T+d)Z daug-cc-pVTZ
hartree fock HF         -2.635           -1.896         -2.172 -0.875
ROHF         -2.537                        
density functional LSDA -6.437     -0.504 -0.505   -0.166                 0.243  
BLYP         -1.287                     -0.547  
B1B95                               -0.703  
B3LYP                     -0.112         -0.483  
B3LYPultrafine                             0.495    
B3PW91                               -0.550  
mPW1PW91                               -0.614  
M06-2X     -2.239   -1.192                        
PBEPBE                               -0.520  
PBE1PBE         -1.266                        
HSEh1PBE   0.498     -1.065 0.371             -0.447        
TPSSh         -1.322 0.100     -1.324       -0.716        
wB97X-D     -2.198   -1.164 0.264   -0.912     -0.226 0.264 -0.577   0.324    
B97D3   -2.311     -1.262 0.315   -0.964   0.347 -0.245   -0.614   0.408    
STO-3G 3-21G 3-21G* 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 aug-cc-pVDZ aug-cc-pVTZ cc-pV(T+d)Z daug-cc-pVTZ
Moller Plesset perturbation MP2         -1.708   -1.502       -0.688         -0.782  
MP2=FULL                           0.101   -0.778  
MP3=FULL         -1.770 -0.325                      
MP4                         -0.603        
B2PLYP         -1.403               -0.666        
STO-3G 3-21G 3-21G* 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 aug-cc-pVDZ aug-cc-pVTZ cc-pV(T+d)Z daug-cc-pVTZ
Quadratic configuration interaction QCISD                               -0.895  
QCISD(T)                               -0.834  
Coupled Cluster CCD                               -0.897  
CCSD(T)                               -0.835  
STO-3G 3-21G 3-21G* 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 aug-cc-pVDZ aug-cc-pVTZ 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 cc-pVTZ-PP aug-cc-pVTZ-PP Def2TZVPP
hartree fock HF                 -1.872
density functional B3LYP                 -0.096
PBEPBE                 -0.123
Moller Plesset perturbation MP2                 -0.394
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.