National Institute of Standards and Technology
Computational Chemistry Comparison and Benchmark DataBase
Release 19April 2018
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 HClO3 (Chloric Acid)

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 c1ov
PM3 c1ov c2o
composite G1 c1e
G2MP2 c1e
G2 c1e
G3 c1e
G3B3 c1e c2e
G4 c1e c2e
CBS-Q c1e c2e

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 c1o c1o c1ov c2ov c1o c1ov c2ov c1ov c2ov c1ov c2ov c1ov c2ov c1ov c2ov c1ov c2ov c1ov c1ov c2ov c1ov c2ov c1ov c2ov c1ov c2ov c1ov c1ov c2ov c1ov c2ov c1ov
density functional LSDA c1o c1o c1o c2ov c1ov c1o c2ov c1o c2ov c1o c2ov c1ov c2ov c1o c2ov c1o c2ov   c1ov c2ov   c1o c2ov c1o c2ov   c1o c2ov c2ov  
BLYP c1ov c1o c2ov c1o c1ov c2ov c1ov c2ov c1ov c2ov c1ov c2ov c1ov c1ov c2ov c1o c2ov c1o c1ov c2ov c1o c1ov c2ov c1o   c1o c1o  
B1B95 c1o c1o c1o c2o c1ov c1ov c2ov c1ov c2ov c1ov c1ov c2ov c1ov c2ov c1o c2ov c1o c1ov c2ov c1o c1ov c1o c2ov   c1o c2ov c1o c2ov  
B3LYP c1o c1o c1o c1ov c1ov c2ov c1ov c2o c1ov c2ov c1ov c2ov c1ov c2ov c1o c2ov c1o c1ov c2ov c1o c2o c1ov c2ov c1o c2ov c1o c1o c2ov c1o c2ov c1o
B3LYPultrafine   c1o     c1ov c2ov c1ov c1ov c1ov   c1o c1o c1ov c1o c1ov c1o   c1o c1o c2o  
B3PW91 c1o c2ov c1o c2ov c1ov c1ov c1ov c1ov c1ov c2ov c1ov c2ov c1ov c2ov c1o c2ov c1o c1ov c2ov c1o c1ov c2ov c1o   c1o c1o  
mPW1PW91 c1o c2ov c1o c2ov c1o c2ov c1ov c1ov c1ov c1ov c1ov c2ov c1ov c2ov c1o c1o c1ov c2ov c1o c1ov c2ov c1o c2ov   c1o c2ov c1o c2ov  
M06-2X c1dnf c1o c1ov c2ov c1o c1ov c2ov c1ov c2ov c1ov c1ov c2ov c1ov c2ov c1ov c2ov c1ov c1ov c2ov c1ov c1ov c1ov   c1ov c2ov c1ov c2ov  
PBEPBE c1ov c1o c1o c1ov c1ov c1ov c1ov c2ov c1ov c2ov c1ov c2ov c1o c2ov c1o c1ov c2ov c1o c2ov c1ov c2ov c1o c2ov   c1o c2ov c1o c2ov  
PBEPBEultrafine   c1o     c1ov c1ov c1ov c1ov   c1o c1o c1ov c1o c1ov c1o   c1o c1o  
PBE1PBE c1o c1o c1o c1ov c1ov c1ov c1ov c1ov c1ov c1o c1o c1ov c1o c1ov c1o   c1o c1o  
HSEh1PBE c1o c1o c2ov c1o c1ov c1ov c1ov c1ov c1ov c2ov c1ov c2ov c1o c2ov c1o c1ov c2ov c1o c1ov c1o c2ov   c1o c2ov c1o c2ov  
TPSSh c1ov c1o c1o c1ov c1ov c2o c1ov c1ov c2ov c1ov c1ov c1o c2ov c1o c1ov c1o c1ov c1o c2o c1o c1o c1o c1o
wB97X-D c1o c1o c1ov c2ov c1ov c1ov c2ov c1ov c1ov c2ov c1ov c1ov c2ov c1o c1o c1ov c2ov c1o c1ov c2ov c1ov c2ov c1o c1o c1o c2ov c1o
B97D3 c1ov c1o c2o c1ov c1ov c1ov c2ov c1ov c1ov c2ov c1ov c1ov c2ov c1o c1o c2ov c1ov c1o c1ov c1o c2dnf c1o c1o c1o c2o c1o
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 c1o c1o c2ov c1o c2ov c1ov c1o c2o c1o c2ov c1ov c2ov c1ov c2ov c1ov c2ov c1o c2ov c1o c1ov c2ov c1o c2ov c1ov c2ov c1o c2ov c1o c1o c2ov c1o c2ov c1o
MP2=FULL c1o c1o c2ov c1o c2ov c1ov c1o c2ov c1o c2ov c1ov c1ov c2ov c1ov c2ov c1o c2ov c1o c1ov c2ov c1o c1ov c2ov c1o c2ov c1o c1o c1o c2ov c1o
MP3         c1o c2ov   c1o c2o       c1o c1ov c1o c1o c1o        
MP3=FULL   c1o c1o c1o c1o c2o c1o c1o c2o c1ov c1ov c1o c1o c1ov c1o c1o c1o   c1o c1o  
MP4   c1dnf     c1o c2ov       c1o c2ov   c1o c1ov c1o c1ov c1o c2ov   c1o c1o  
MP4=FULL   c1dnf     c1o       c1ov   c1o   c1o c1ov c1o   c1o c1o  
B2PLYP c1dnf c1o c1o c1ov c1o c1o c1ov c1ov c1ov c1o c1o c1ov c1o c1ov c1o   c1o c1o  
B2PLYP=FULL c1dnf c1o c1o c1ov c1o c1o c1o c1ov c1ov c1o c1o c1ov c1o c1ov c1o   c1o c1o  
B2PLYP=FULLultrafine c1dnf c1o c1o c1ov c1o c1o c1ov c1ov c1ov c1o c1o c1ov c1o c1ov c1o   c1o c1o  
Configuration interaction CID   c1o c2ov c1o c2ov c1o c1ov c2ov     c1ov c2ov     c1o   c1ov c1ov c1o        
CISD   c1o c2ov c1o c2ov c1o c2ov c1ov     c1ov c2ov     c1o   c1ov c1ov c1o        
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   c1dnf c1o c2ov c1dnf c1o c2ov c1o c2ov c1o c2ov c1ov c2ov c1ov c2ov c1o c2ov c1o c1ov c2ov c1o c1o c2ov c1o c2ov   c1o c2ov c1o  
QCISD(T)         c1o c2ov     c1ov     c1o c1ov c2ov c1o c1o c2ov c1o c2ov   c1o c2ov c1o  
QCISD(T)=FULL         c1o   c1o       c1o   c1o c1o c1o c1o c1o c1o  
Coupled Cluster CCD   c1o c2ov c1o c2ov c1o c2ov c1o c2ov c1o c2ov c1o c2ov c1ov c2ov c1ov c2ov c1o c2ov c1o c1ov c2ov c1o c1o c2ov c1o c2ov   c1o c2ov c1o c2ov  
CCSD         c1o c2ov c1o c1o c1ov c1ov c1o c1o c1ov c1o c1o c2ov c1o c2ov c1dnf c1o c1o c1dnf
CCSD=FULL         c1o         c1o c1o c1ov c1o c1o c1o   c1o c1o  
CCSD(T)         c1o c2ov c1o c1o c1ov c1ov c1o c1o c1ov c2ov c1o c1o c1o c2ov c1o c1o c2ov c1o  
CCSD(T)=FULL         c1o c2ov           c1o c1ov c2ov c1o c1o c2ov c1dnf c1o c1o c2ov 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) 6-311+G(3df,2p) TZVP Def2TZVPP cc-pVDZ cc-pVTZ cc-pVQZ aug-cc-pVDZ aug-cc-pVTZ aug-cc-pVQZ

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         c1ov c1ov c2ov c1ov c1ov c2ov c1o c1o
density functional B3LYP         c1ov c1ov c1ov c1ov c2ov c1dnf c1dnf
wB97X-D         c1ov c1ov c1ov c1ov c1ov c1ov
Moller Plesset perturbation MP2         c1dnf c1ov c2ov c1dnf c1ov c2ov c1dnf c1dnf

Barriers to internal rotation or inversion


Methods with predefined basis sets

Methods with standard basis sets
6-31G* 6-31+G** cc-pVTZ
hartree fock HF s1c1t1 s1c1t1 s1c1t1
density functional B3LYP s1c1t1 s1c1t1 s1c1t1
6-31G* 6-31+G** cc-pVTZ
Moller Plesset perturbation MP2 s1c1t1 s1c1t1 s1c1t1
MP2=FULL s1c1t1 s1c1t1 s1c1t1
Quadratic configuration interaction QCISD(T) s1c1t1 s1c1t1  
6-31G* 6-31+G** cc-pVTZ
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.