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 ClOOCl (Dichlorine dioxide)

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
composite G1 e
G2MP2 e
G2 e
G3B3 e
G4 e

Methods with standard basis sets
3-21G 3-21G* 6-31G* 6-31+G** 6-311G* 6-311G** 6-31G(2df,p) TZVP cc-pVDZ cc-pVTZ aug-cc-pVTZ
hartree fock HF ov   ov ov       ov   ov ov
density functional SVWN               ov      
BLYP     ov                
B3LYP ov   ov ov     ov ov   ov ov
B3LYPultrafine                     ov
M06-2X   ov                  
PBE1PBE     ov                
TPSSh     ov ov     ov     ov  
wB97X-D   ov ov ov   ov   ov ov ov ov
B97D3 ov   ov o   ov         ov
3-21G 3-21G* 6-31G* 6-31+G** 6-311G* 6-311G** 6-31G(2df,p) TZVP cc-pVDZ cc-pVTZ aug-cc-pVTZ
Moller Plesset perturbation MP2 ov   ov ov ov     ov   ov ov
MP2=FULL     ov ov           ov ov
MP3       o              
MP3=FULL     ov ov              
B2PLYP                   ov  
Coupled Cluster CCSD(T)     ov ov           ov  
CCSD(T)=FULL                   ov  
3-21G 3-21G* 6-31G* 6-31+G** 6-311G* 6-311G** 6-31G(2df,p) TZVP cc-pVDZ cc-pVTZ aug-cc-pVTZ

Barriers to internal rotation or inversion


Methods with predefined basis sets

Methods with standard basis sets
3-21G 6-31G* cc-pVTZ aug-cc-pVTZ cc-pCVTZ
hartree fock HF s1c1t1 s1c1t1 s1c1t1 s1c1t1 s1c1t1
density functional B3LYP   s1c1t1 s1c1t1   s1c1t1
wB97X-D   s1c1t1 s1c1t1 s1c1t1 s1c1t1
3-21G 6-31G* cc-pVTZ aug-cc-pVTZ cc-pCVTZ
Moller Plesset perturbation MP2   s1c1t1      
MP2=FULL   s1c1t1 s1c1t1 s1c1t1 s1c1t1
3-21G 6-31G* cc-pVTZ aug-cc-pVTZ cc-pCVTZ
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.