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Calculated Ionization Energy for NNH (Dinitrogen monohydride)

20 09 09 14 00
Experimental Ionization Energy is 7.8 ± 0.05 eV
Please note! These calculated ionizataion 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.

Ionization Energies in eV
Methods with predefined basis sets
composite G4 8.267

Ionization Energies 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-pVTZ daug-cc-pVTZ
hartree fock HF         7.834         7.995 7.968       7.978
density functional LSDA 7.884     8.804 8.854   8.858                
BLYP         8.376                    
B3LYP                     8.560        
B3LYPultrafine                           8.590  
M06-2X     8.144   8.308                    
PBE1PBE         8.502                    
HSEh1PBE   8.287     8.502 8.590             8.438    
TPSSh         8.500 8.582     8.400       8.438    
wB97X-D     8.235   8.461 8.543   8.390     8.377 8.543 8.336 8.389  
B97D3   8.239     8.429 8.538   8.389   8.454 8.423   8.378 8.451  
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-pVTZ daug-cc-pVTZ
Moller Plesset perturbation MP2         7.224   7.247       7.305        
MP3=FULL         7.700 7.857                  
B2PLYP         8.166               8.202    
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-pVTZ daug-cc-pVTZ

Ionization Energies 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                 7.957
density functional B3LYP                 8.559
PBEPBE                 8.446
Moller Plesset perturbation MP2                 7.533
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.