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XVII.C.1.

Calculated Ionization Energy for NO3 (Nitrogen trioxide)

Experimental Ionization Energy is 12.57 ± 0.014 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 G4 12.560

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 aug-cc-pVDZ aug-cc-pVTZ
hartree fock HF         12.113   12.158       13.456        
density functional LSDA 8.713 12.671 12.671 13.871 13.222 13.222 13.503 13.516 13.516 13.055   13.218 13.279 13.443  
SVWN   12.671     13.221   13.503                
BLYP 8.224 11.778 11.778 12.932 12.481 12.481 12.837 12.740       12.451 12.588    
B1B95 10.837 13.590 13.590 13.954 12.965 12.965 13.174 13.161 13.161 13.301   12.968 13.483 13.096  
B3LYP 10.774 13.537 13.537 13.973   12.899 13.177 13.126     13.142 12.881 12.929 13.107 13.001
B3LYPultrafine                         12.929   13.001
B3PW91 10.842 13.681 13.681 14.042 12.898 12.898 13.095 13.100 13.100     12.906 12.839    
mPW1PW91       14.175 13.641 13.641 13.841 13.732 13.772     13.567 13.660    
M06-2X         12.657                    
PBEPBE 8.334 11.993 11.994 13.110 12.556 12.556 12.848 12.795 12.795     12.563 12.587   12.676
PBEPBEultrafine         12.556                    
PBE1PBE         12.858                    
HSEh1PBE         12.876                    
TPSSh             12.842                
Moller Plesset perturbation MP2                     11.712   12.328    
MP2=FULL 3.303               11.673            
MP3=FULL         12.199   12.382                
Quadratic configuration interaction QCISD         12.010                    

Ionization Energies in eV
Methods with effective core potentials (select basis sets)
CEP-31G CEP-31G* CEP-121G CEP-121G* LANL2DZ SDD
density functional B3LYP   13.694   13.711 14.127 14.114
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.