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 C10H8 (Azulene)

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 c1o
composite G1 c1e
G2MP2 c1e
G2 c1e
G3 c1e
G3B3 c1e
G4 c1e
CBS-Q c1e

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 c1o c1o c1o c1ov c1o c1o c1o c1o c1o c1o c1o c2ov c1o c1o c1o c1o
density functional LSDA c1ov c1ov c1ov c1ov c1ov c1ov c1ov c1ov c1ov c1ov c1ov c1ov c1ov c1ov c1ov
SVWN   c1ov     c1ov c1ov c1ov c1ov c1ov c1ov c1ov c2ov c1ov c1ov c1ov c1ov
BLYP c1ov c1ov c1ov c1ov c1ov c1ov c1ov c1ov c1ov c1ov c1ov c1ov c1ov   c1ov
B1B95 c1ov c1ov c1ov c1ov c1ov c1ov c1ov c1ov c1ov c1ov c1ov c1ov c1ov c1ov c1ov
B3LYP c1ov c1ov c1ov c1ov c1ov c1ov c1ov c1ov c1ov c1ov c1ov c2ov c1ov c1ov c1ov c1ov
B3LYPultrafine   c1ov     c1ov c1ov c1ov c1ov     c1ov c1ov c1ov c1ov c1ov
B3PW91 c1ov c1ov c1ov c1ov c1ov c1ov c1ov c1ov c1ov c1ov c1ov c1ov c1ov    
mPW1PW91 c1ov c1ov c1ov c1ov c1ov c1ov c1ov c1ov c1ov c1ov c1ov c1ov c1ov c1ov c1ov
M06-2X c1ov c1ov c1ov c1ov c1ov c1ov c1ov c1ov c1ov c1ov c1ov c1ov c1ov c1ov c1ov
PBEPBE c1ov c1ov c1ov c1ov c1ov c1ov c1ov c1ov c1ov c1ov c1ov c1ov c1ov c1ov c1ov
PBEPBEultrafine   c1ov     c1ov c1ov c1ov c1ov     c1ov c1ov c1ov c1ov c1ov
PBE1PBE c1ov c1ov c1ov c1ov c1ov c1ov c1ov c1ov c1ov c1ov c1ov c1ov c1ov c1ov c1ov
HSEh1PBE c1ov c1ov c1ov c1ov c1ov c1ov c1ov c1ov c1ov c1ov c1ov c1ov c1ov c1ov c1ov
TPSSh   c1ov c1ov c1ov c1ov c1ov c1ov c1ov   c1ov c1ov c1ov c1ov c1ov c1ov
wB97X-D     c1ov c2ov   c1ov c2ov   c1ov c2ov   c1ov c2ov   c1ov c2ov c1ov c2ov c1ov c2ov   c1ov c2ov
B97D3   c1ov c2ov     c1ov c2ov   c1o c2o   c1ov c2ov           c1ov c2o
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 c1o c1ov c1ov c1ov c1ov c1ov c1o c1ov c1ov c1ov c1o c2o c1ov c1ov c1ov c1ov
MP2=FULL c1o c1ov c1ov c1ov c1ov c1ov c1o c1ov c1ov c1ov c1o c1ov c1ov c1ov c1ov
MP3         c1o   c1o       c1o c1ov c1o    
MP3=FULL         c1o   c1ov       c1o c1ov c1o    
MP4   c1ov     c1ov       c1o   c1o c1ov c1o c1o  
MP4=FULL   c1ov     c1o       c1o     c1ov c1o c1o  
B2PLYP c1ov c1ov c1ov c1ov c1ov c1ov c1ov c1ov c1ov c1ov c1o c1ov c1ov c1ov c1ov
B2PLYP=FULL c1ov c1ov c1ov c1ov c1ov c1ov c1ov c1ov c1ov c1ov c1o c1ov c1ov c1ov c1ov
Configuration interaction CID   c1o c1o c1ov c1ov     c1o              
CISD   c1o c1o c1ov c1ov     c1ov              
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   c1o c1o c1o c1o c1o c1o c1o c1o c1o c1o c1ov c1o c1o  
QCISD(T)         c1o           c1o c1o   c1o  
Coupled Cluster CCD   c1o c1o c1o c1o c1o c1o c1ov c1ov c1o c1o c1ov c1o c1o  
CCSD         c1o         c1o c1o c1ov c1o c1o  
CCSD=FULL         c1ov         c1o c1o c1ov c1o c1o c1o
CCSD(T)         c1ov           c1o   c1o c1o  
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

Methods with effective core potentials (select basis sets)
CEP-31G CEP-31G* CEP-121G CEP-121G* LANL2DZ SDD
hartree fock HF c1ov c1o c1o c1o c1ov c1ov
density functional B3LYP c1ov c1ov c1ov c1ov c1ov c1ov
Moller Plesset perturbation MP2 c1ov c1ov c1o c1o c1ov c1ov
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.