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Calculated Ionization Energy for N2H4 (Hydrazine)

Experimental Ionization Energy is 8.1 ± 0.15 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 PM3  
PM6  
composite G4 8.001
CBS-Q 7.941

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) TZVP cc-pVDZ cc-pVTZ cc-pVQZ aug-cc-pVDZ aug-cc-pVTZ aug-cc-pVQZ
hartree fock HF 5.401 6.531 6.531 6.624 6.780 6.708 6.871 6.823 6.792 6.718 6.863 6.726 6.789 6.825 6.894 6.862 6.848
density functional LSDA 6.062 7.334 7.334 7.740 7.924 7.896 8.228 8.053 8.053 7.935   7.885 8.156   8.285    
SVWN   7.334     7.923   8.228                    
BLYP 6.007 6.846 6.846 7.067 7.402 7.382 7.714 7.508 7.509 7.404   7.350 7.607        
B1B95 6.023 7.026 7.026 7.261 7.480 7.860 7.727 7.603 7.593 7.509   7.472 7.600   7.707 7.709  
B3LYP 6.162 7.094 7.094 7.321 7.603 7.566 7.854 7.693 7.684 7.586 7.805 7.545 7.757 7.823 7.875 7.884 7.876
B3LYPultrafine         7.603   7.853           7.756     7.884  
B3PW91 6.139 7.103 7.103 7.318 7.582 7.546 7.781 7.663 7.654 7.571   7.539 7.706        
mPW1PW91 6.110 7.072 7.100 7.305 7.534 7.494 7.727 7.608 7.621 7.543   7.488 7.643   7.783    
M06-2X     24.278   7.712         7.687     7.870     7.969  
PBEPBE 5.975 6.918 6.918 7.138 7.454 7.425 7.725 7.544 7.541 7.459   7.412 7.628   7.767 7.770  
PBEPBEultrafine         7.454                        
PBE1PBE         7.517                        
HSEh1PBE   7.042     7.512   7.711           7.627        
TPSSh         7.501   7.704           7.626        
wB97X-D     7.085   7.600   7.788   7.660   7.728 7.788 7.698     7.803  
B97D3   7.001     7.501       7.575             7.776  
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
Moller Plesset perturbation MP2 5.405 6.663 6.663 6.939 7.368 7.450 7.733 7.444 7.613 7.622 7.741 7.474 7.853   7.914 8.034  
MP2=FULL   6.662     7.364 7.446 7.730 7.440 7.608 7.612   7.472 7.824     8.019  
MP3         7.377                        
MP3=FULL         7.372   7.700                    
MP4         7.391               7.881        
B2PLYP         7.478         7.543     7.729     7.873  
Configuration interaction CID         7.274     7.342                  
CISD         7.261                        
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
Quadratic configuration interaction QCISD   6.739     7.382 7.454 7.707 7.457 7.611 7.615   7.491 7.805     7.964  
QCISD(T)         7.385                        
Coupled Cluster CCD         7.403     7.477       7.511          
CCSD         -2.252         7.615     7.805     7.961  
CCSD=FULL         7.376         7.600     7.769     7.942  
CCSD(T)         7.385                        
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

Ionization Energies in eV
Methods with effective core potentials (select basis sets)
CEP-31G CEP-31G* CEP-121G CEP-121G* LANL2DZ SDD
hartree fock HF 6.701 6.886 6.779 6.933 6.751 6.754
density functional B3LYP 7.454 7.725 7.537 7.786 7.483 7.481
Moller Plesset perturbation MP2 7.133 7.575 7.283 7.650 7.179 7.183
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.