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XVII.C.1.

Calculated Ionization Energy for NO2 (Nitrogen dioxide)

Experimental Ionization Energy is 9.586 ± 0.002 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  
composite G4 9.641
CBS-Q 9.755

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
hartree fock HF 8.889 10.521 10.521 10.844 9.718 9.718 9.781 9.600 9.600 9.370 9.629 9.544 9.443 9.449 9.630 9.471
ROHF   10.318     9.496 9.496 9.563 9.384       9.327 9.217      
density functional LSDA 8.564 10.191 10.191 10.573 10.000 10.000 10.235 10.001 10.001 9.797   9.840 9.940   10.134  
SVWN   8.898         8.692                  
BLYP 8.252 9.734 9.734 10.106 9.540 9.540 9.827 9.553 9.553 9.338   9.384 9.519      
B1B95 8.614 10.082 10.082 10.362 9.456 9.642 9.811 9.594 9.594 9.394   9.489 9.319   9.510  
B3LYP 8.744 10.195 10.195 10.558 9.886 9.886 10.106 9.862 9.862 9.652 9.957 9.729 9.794   10.001 9.873
B3LYPultrafine         9.886                      
B3PW91 8.742 10.263 10.263 10.522 9.825 9.825 9.982 9.784 9.784 9.584   9.684 9.686      
mPW1PW91 8.791 10.267 10.303 10.556 9.799 9.799 9.960 9.751 9.782 9.585   9.658 9.656      
PBEPBE 8.237 9.819 9.819 10.097 9.502 9.502 9.741 9.496 9.496 9.301   9.361 9.456      
PBE1PBE         8.247                      
TPSSh             9.871                  
Moller Plesset perturbation MP2 5.642 8.433 8.433 8.886 8.771 8.771 8.968 8.657 8.657 8.621 8.786 8.554 8.732   8.952  
MP2=FULL   8.432     8.753 8.753 8.952 8.644 8.644     8.545 8.125      
MP3=FULL         8.479   9.514                  
B2PLYP                         9.448      
Configuration interaction CID         9.438                      
CISD         9.381                      
Quadratic configuration interaction QCISD   9.644     9.453 9.455 9.632 9.328 9.314     9.222 9.462      
QCISD(T)         9.270                      
Coupled Cluster CCD         9.011                      
CCSD         9.274                      
CCSD(T)         9.312               9.086      

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 11.213 9.965 11.078 9.876 10.911 10.907
density functional B3LYP 11.041 10.280 10.933 10.228 10.717 10.699
Moller Plesset perturbation MP2 9.044 9.002 9.037 9.017 8.843 8.841
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.