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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 AM1  
PM3  
PM6  
composite G2 8.041
G3 7.978
G3B3 8.034
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) 6-311+G(3df,2p) TZVP Def2TZVPP 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 6.819 6.726 6.789 6.825 6.894 6.862 6.848
density functional LSDA               8.053                   8.291  
BLYP 6.007 6.846 6.846 7.067 7.402 7.382 7.714 7.508 7.509 7.404   7.655   7.350 7.607     7.761  
B1B95 6.023 7.026 7.026 7.261 7.480 7.860 7.727 7.913 7.593 7.509   7.634   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 7.810 7.545 7.757 7.823 7.875 7.884 7.876
B3LYPultrafine   7.094     7.603 7.566 7.853 7.693       7.805   7.545 7.756   7.875 7.884  
B3PW91 6.139 7.103 7.103 7.318 7.582 7.546 7.781 7.663 7.654 7.571   7.741   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   7.706   7.488 7.643   7.783 7.778  
M06-2X 6.126 7.233 7.233 7.414 7.712 7.659 7.881 7.816 7.792 7.687   7.890   7.636 7.870   7.904 7.969  
PBEPBE 5.975 6.918 6.918 7.138 7.454 7.425 7.725 7.544 7.541 7.459   7.665 7.688 7.412 7.628   7.768 7.770  
PBEPBEultrafine   6.919     7.454 7.425 7.725 7.544       7.665   7.412 7.628   7.768 7.770  
PBE1PBE 6.016 7.051 7.051 7.261 7.517 7.517 7.711 7.588 7.576 7.502   7.673   7.469 7.631   7.743 7.745  
HSEh1PBE 6.023 7.042 7.042 7.256 7.512 7.472 7.711 7.585 7.573 7.496   7.671   7.462 7.627   7.741 7.741  
TPSSh   7.071 7.071 7.206 7.501 7.466 7.704 7.585       7.663   7.456 7.626   7.732 7.738  
wB97X-D     7.085   7.600       7.660     7.728     7.698     7.803  
B97D3   7.001     7.501   7.751   7.575   7.791       7.646     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) 6-311+G(3df,2p) TZVP Def2TZVPP 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 7.910 7.474 7.853 7.982 7.914 8.034 8.054
MP2=FULL 5.404 6.662 6.662 6.939 7.364 7.446 7.730 7.440 7.608 7.612   7.740   7.472 7.824 7.965 7.914 8.019 8.033
MP3         7.377   7.376         7.724   7.497 7.823        
MP3=FULL         7.372   7.700         7.722   7.494 7.783        
MP4   6.736     7.391       7.645     7.769   7.518 7.881   7.958 8.059  
MP4=FULL   6.734     7.386       7.638         7.514 7.845   7.956 8.039  
B2PLYP 5.871 6.922 6.922 7.151 7.478 7.475 7.756 7.559 7.606 7.543   7.735   7.472 7.729   7.833 7.873  
B2PLYP=FULL 5.870 6.922 6.922 7.151 7.476 7.474 7.752 7.558 7.604 7.536   7.734   7.471 7.722   7.832 7.869  
Configuration interaction CID   6.698 6.698 6.899 7.274     7.342                      
CISD   6.688 6.688 6.883 7.261     7.329                      
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 cc-pVQZ aug-cc-pVDZ aug-cc-pVTZ aug-cc-pVQZ
Quadratic configuration interaction QCISD   6.739 6.739 6.939 7.382 7.454 7.707 7.457 7.611 7.615   7.720   7.491 7.805   7.882 7.964  
QCISD(T)         7.385             7.750   7.509 7.857   7.932 8.027  
QCISD(T)=FULL         7.380   7.725             7.506 7.820 7.950 7.930 8.007  
Coupled Cluster CCD   6.749 6.749 6.962 7.403 7.476 7.720 7.477 7.632 7.633   7.738   7.511 7.827   7.886 7.978  
CCSD         7.382         7.615   7.719   7.492 7.805 7.908 7.876 7.961  
CCSD=FULL         7.376         7.600   7.716   7.488 7.769 7.887 7.874 7.942  
CCSD(T)         7.385             7.749   7.510 7.856 7.966 7.930 8.025 8.029
CCSD(T)=FULL         7.380             7.746   7.506 7.819 7.949 7.928 8.006  
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 cc-pVQZ aug-cc-pVDZ aug-cc-pVTZ aug-cc-pVQZ

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         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.