National Institute of Standards and Technology
Computational Chemistry Comparison and Benchmark DataBase
Release 19April 2018
NIST Standard Reference Database 101
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XIXIndex of properties
XXH-bond dimers
XXIOddities

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

Calculated Ionization Energy for O3 (Ozone)

Experimental Ionization Energy is 12.53 ± 0.08 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  
PM6  
composite G2 12.600
G3 12.531
G3B3 12.562
G4 12.544
CBS-Q 12.629

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 9.968       12.565 12.565 12.644 12.565 12.565 12.382   12.572 12.428 12.477 12.395 12.406 12.581 12.452 12.426
density functional LSDA 9.353 12.608 12.608 13.024 12.683 12.684 12.959 12.818 12.818 12.566       12.574 12.762   12.903 12.871  
BLYP 8.729 11.782 11.782 12.248 11.943 11.943 12.279 12.075 12.075 11.812       11.837 12.053        
B1B95 9.325 12.257 12.257 12.455 12.105 12.105 12.296 12.158 12.158 11.975       12.012 12.086   12.250 12.178  
B3LYP 9.481 12.586 12.586 12.845 12.475 12.475 12.731 12.568 12.568 12.336   12.664 12.578 12.372 12.512 12.560 12.674 12.623 12.606
B3LYPultrafine         12.475                         12.622  
B3PW91 9.528     12.845 12.447 12.447 12.634 12.516 12.516 12.308       12.364 12.422        
mPW1PW91 9.585 12.674 12.674 12.884 12.472 12.472 12.661 12.531 12.531 12.330       12.391 12.435        
M06-2X     13.088   12.832                            
PBEPBE 8.806 11.953 11.953 12.328 11.971 11.971 12.253 12.072 12.072 11.846     12.107 11.886 12.035        
PBE1PBE         12.408                            
HSEh1PBE   12.593     12.406   12.603               12.389        
TPSSh         12.217   12.414               12.250        
wB97X-D     12.774   12.587   12.758   12.632     12.620   12.758 12.481     12.557  
B97D3   12.126     12.045   12.285   12.134   12.197       12.063     12.176  
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   11.088 11.088 11.564 11.588 11.588 11.832 11.534 11.534 11.673   11.673 11.880 11.393 11.807   11.889    
MP2=FULL   11.088 11.088 11.564 11.587 11.587 11.832 11.539 11.539 11.673       11.394 11.806        
MP3         12.690                            
MP3=FULL         12.689   12.844                        
B2PLYP         11.965                   12.070        
Configuration interaction CID       12.755 12.489     12.479                      
CISD   12.334 12.334 12.678 12.430     12.419                      
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               12.248 12.248 12.344         12.451        
QCISD(T)         12.048                 11.892 12.247   12.335    
Coupled Cluster CCD       12.674 12.467 12.467 12.646 12.456 12.456 12.533       12.307 12.638   12.682    
CCSD         12.367                            
CCSD(T)                           11.960 12.311   12.393    
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           12.637   12.579    
density functional B3LYP           12.574   12.593 12.872 12.856
Moller Plesset perturbation MP2         11.617 11.718   11.752 11.550  
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.