National Institute of Standards and Technology
Computational Chemistry Comparison and Benchmark DataBase
Release 18October 2016
NIST Standard Reference Database 101
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IIExperimental data
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XVEntropy data
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XVIIIon data
XVIIIBad calculations
XIXIndex of properties
XXH-bond dimers
XXIOddities

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XVII.C.1. (III.D.6.)

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         13.392   11.581       13.456        
density functional LSDA 8.713 13.353 13.353 13.800 13.413 13.413 13.672 13.566 13.566 13.285   13.319 13.528 13.590  
SVWN   12.671     13.221   13.503                
BLYP 8.224 12.533 12.533 12.994 12.637 12.637 12.961 12.777       12.538 12.788    
B1B95 10.837 13.590 13.590 13.954 13.915 13.915 14.110 13.993 13.993 13.301   13.816 13.483 14.012  
B3LYP 10.774 13.537 13.537 13.973   13.571 13.823 13.676   13.437 13.142 13.472 13.661 13.737 13.735
B3LYPultrafine                         12.929   13.001
B3PW91 10.842 13.681 13.681 14.042 13.614 13.614 13.799 13.697 13.697     13.527 13.646    
mPW1PW91       14.175 13.641 13.641 13.841 13.732 13.772     13.567 13.660    
M06-2X     56.452   12.657                    
PBEPBE 8.334 12.744 12.744 13.129 12.747 12.747 13.015 12.859 12.859     12.664 12.853   12.676
PBEPBEultrafine         12.556                    
PBE1PBE         12.858                    
HSEh1PBE   12.471     12.876               12.816    
TPSSh         12.630   12.842     12.429     12.591    
wB97X-D     12.539   12.869   13.057   13.053   12.937 13.057 12.717   12.756
B97D3   12.195     12.690       12.897           12.753
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
Moller Plesset perturbation MP2         11.515     11.669     11.712   12.328    
MP2=FULL 3.303               11.673            
MP3=FULL         12.199   12.382                
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
Quadratic configuration interaction QCISD         12.010                    
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

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.