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Calculated Ionization Energy for NNH (Dinitrogen monohydride)

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.
Differences displayed. Press to display original data.

Ionization Energies in eV
Methods with predefined basis sets
semi-empirical PM6  
composite G2 8.253
G3 8.312
G3B3 8.279
G4 8.267
CBS-Q 8.315

Ionization Energies 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) 6-311+G(3df,2p) TZVP Def2TZVPP cc-pVDZ cc-pVTZ aug-cc-pVDZ aug-cc-pVTZ
hartree fock HF 8.023 8.003 8.003 8.271 8.059 8.073 8.136 8.030 8.006 7.951   7.968 7.957 8.006 7.947 8.173 7.987
density functional LSDA 7.884 8.532 8.532 8.804 8.854 8.836 8.983 8.858 8.834 8.764       8.739 8.834 9.009  
BLYP 7.620 8.070 8.070 8.340 8.376 8.354 8.533 8.373 8.349 8.285       8.253 8.359    
B1B95 7.663 8.108 8.108 8.324 8.332 8.417 8.426 8.298 8.277 8.234       8.227 8.260 8.450 8.323
B3LYP 7.854 8.287 8.287 8.554   8.547 8.690 8.546 8.524 8.467   8.560 8.559 8.452 8.518 8.713 8.590
B3LYPultrafine         8.568                       8.590
B3PW91 7.874 8.354 8.354 8.550 8.567 8.546 8.649 8.536 8.512 8.470       8.466 8.492    
mPW1PW91 7.874 8.353 8.353 8.543 8.554 8.532 8.638 8.519 8.494 8.457       8.455 8.477    
M06-2X     8.144                            
PBEPBE 7.643 8.182 8.182 8.386 8.426 8.404 8.553 8.414 8.391 8.346     8.446 8.321 8.401   7.828
PBE1PBE         8.502                        
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       8.378   8.451
STO-3G 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 Def2TZVPP cc-pVDZ cc-pVTZ aug-cc-pVDZ aug-cc-pVTZ
Moller Plesset perturbation MP2 4.520 6.445 6.445 6.663 7.224 7.262 7.394 7.247 7.282 7.390   7.305 7.533 7.203   7.537 7.608
MP2=FULL 4.516 6.442 6.442 6.661 7.222 7.259 7.391 7.248 7.282 7.388       7.201 7.479    
MP3         -0.393                        
MP3=FULL         7.700   7.857                    
MP4   6.764     7.469                        
B2PLYP                             8.202    
Configuration interaction CID   7.121 7.121 7.411 7.709     7.705                  
CISD   7.294 7.294 7.605 7.801     7.784                  
STO-3G 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 Def2TZVPP cc-pVDZ cc-pVTZ aug-cc-pVDZ aug-cc-pVTZ
Quadratic configuration interaction QCISD   7.385 7.385 7.708 7.901 7.935 8.058 7.890 7.922 8.005       7.878 8.082    
QCISD(T)         7.842                        
Coupled Cluster CCD   6.987 6.987 7.274 7.633 7.671 7.788 7.644 7.677 7.773       7.614 7.864    
CCSD(T)         7.827                        
STO-3G 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 Def2TZVPP cc-pVDZ cc-pVTZ aug-cc-pVDZ aug-cc-pVTZ

Ionization Energies in eV
Methods with effective core potentials (select basis sets)
daug-cc-pVDZ daug-cc-pVTZ daug-cc-pVQZ Sadlej_pVTZ CEP-31G CEP-31G* CEP-121G CEP-121G* LANL2DZ SDD
hartree fock HF         8.675 8.433 8.583 8.148 8.412 8.413
density functional B3LYP         8.910 8.871 8.859 8.729 8.681 8.674
Moller Plesset perturbation MP2         6.665 7.278 6.717 7.295 6.577 6.575
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.