National Institute of Standards and Technology
Computational Chemistry Comparison and Benchmark DataBase
Release 18October 2016
NIST Standard Reference Database 101
IIntroduction
IIExperimental data
IIICalculated data
IVData comparisons
VCost comparisons
VIInput and output files
VIITutorials and Units
VIIILinks to other sites
IXFeedback
XOlder CCCBDB versions
XIIGeometries
XIII Vibrations
XIVReaction data
XVEntropy data
XVIBibliographic data
XVIIIon data
XVIIIBad calculations
XIXIndex of properties
XXH-bond dimers
XXIOddities

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III.F.2.

Completed calculations for O3 (Ozone)

Methods and basis sets for which an energy has been calculated. "e" indicates just an energy has been calculated. "o" indicates an optimized geometry. "v" indicates vibrational frequencies. "s" followed by a number indicates completed calculations for different states (for example s1ov). "c" followed by a number indicates completed calculations for different conformations (for example c2ov).
See the Calculated Energies page (section III.A.1) for more calculated properties.
Methods with predefined basis sets
semi-empirical AM1 o
composite G1 e
G2MP2 e
G2 e
G3 e
G3B3 e
G3MP2 e
G4 e
CBS-Q e

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 cc-pVDZ cc-pVTZ cc-pVQZ aug-cc-pVDZ aug-cc-pVTZ cc-pV(T+d)Z cc-pCVDZ cc-pCVTZ
hartree fock HF ov ov ov ov ov ov ov ov ov ov ov ov ov ov ov ov ov ov    
density functional LSDA ov ov ov ov ov ov ov ov ov ov     ov ov   ov   ov    
SVWN   ov     ov   ov         ov                
BLYP ov ov ov ov ov ov ov ov ov ov     ov ov   ov   ov    
B1B95 ov ov ov ov ov ov ov ov ov ov     ov ov   ov ov ov    
B3LYP ov ov ov ov ov ov ov ov ov ov ov ov ov ov   ov ov ov    
B3LYPultrafine         ov   ov             ov     ov      
B3PW91 ov ov ov ov ov ov ov ov ov ov     ov ov   ov ov ov    
mPW1PW91 ov ov ov ov ov ov ov ov ov ov     ov ov   ov   ov    
M06-2X     ov   ov         ov       ov     ov      
PBEPBE ov ov ov ov ov ov ov ov ov ov ov   ov ov   ov ov ov    
PBEPBEultrafine         ov   ov                          
PBE1PBE         ov                              
HSEh1PBE   ov     ov   ov             ov            
TPSSh         ov   ov     ov       ov            
wB97X-D     ov   ov   ov   ov     ov ov ov     ov      
B97D3   ov     ov   o   ov               ov      
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 cc-pVDZ cc-pVTZ cc-pVQZ aug-cc-pVDZ aug-cc-pVTZ cc-pV(T+d)Z cc-pCVDZ cc-pCVTZ
Moller Plesset perturbation MP2 ov ov ov ov ov ov ov ov ov ov   ov ov ov   ov ov ov ov ov
MP2=FULL   ov     ov ov ov ov ov ov     ov ov   ov ov   ov ov
MP3         ov   o                          
MP3=FULL         ov   ov                          
MP4         ov                 ov            
B2PLYP         ov         ov       ov     ov      
B2PLYP=FULLultrafine         ov                              
Configuration interaction CID         ov                              
CISD   o     ov o                            
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 cc-pVDZ cc-pVTZ cc-pVQZ aug-cc-pVDZ aug-cc-pVTZ cc-pV(T+d)Z cc-pCVDZ cc-pCVTZ
Quadratic configuration interaction QCISD   ov     ov ov ov ov   ov     ov ov   ov ov ov    
QCISD(T)         ov   ov           ov ov   ov   ov    
QCISD(TQ)         ov                              
Coupled Cluster CCD         ov               ov ov   ov   ov    
CCSD         ov   ov     ov     ov ov   ov ov ov    
CCSD=FULL         ov         ov       ov     ov      
CCSD(T)         ov ov ov           ov ov   ov   ov ov o
CCSD(T)=FULL         ov               ov ov       ov ov ov
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 cc-pVDZ cc-pVTZ cc-pVQZ aug-cc-pVDZ aug-cc-pVTZ cc-pV(T+d)Z cc-pCVDZ cc-pCVTZ

Methods with effective core potentials (select basis sets)
CEP-31G CEP-31G* CEP-121G CEP-121G* LANL2DZ SDD
hartree fock HF ov ov ov ov ov ov
density functional B1B95 ov ov        
B3LYP ov ov ov ov ov ov
Moller Plesset perturbation MP2 ov ov ov ov ov ov

Single point energy calculations (select basis sets)
6-311+G(3df,2p) cc-pVDZ cc-pVTZ aug-cc-pVDZ aug-cc-pVTZ cc-pV(T+d)Z
Moller Plesset perturbation MP2FC// HF/6-31G* e e e e e e
MP2FC// B3LYP/6-31G* e e e e e e
MP2FC// MP2FC/6-31G* e e e e e e
MP4// HF/6-31G* e e e     e
MP4// B3LYP/6-31G*   e e     e
MP4// MP2/6-31G* e   e     e
Coupled Cluster CCSD// HF/6-31G* e e e e e e
CCSD(T)// HF/6-31G* e e e e e e
CCSD// B3LYP/6-31G* e e e     e
CCSD(T)// B3LYP/6-31G* e e e     e
CCSD(T)//B3LYP/6-31G(2df,p)     e     e
CCSD// MP2FC/6-31G* e e e e e e
CCSD(T)// MP2FC/6-31G* e e e e e e
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.