National Institute of Standards and Technology
Computational Chemistry Comparison and Benchmark DataBase
Release 17bSeptember 2015
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 HOCl (hypochlorous 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 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 aug-cc-pVQZ cc-pV(D+d)Z 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 ov ov ov  
density functional LSDA ov ov 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   ov ov
B1B95 ov ov 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 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   ov ov
mPW1PW91 ov ov ov ov ov ov ov ov ov ov     ov ov   ov     ov   ov ov
M06-2X     ov   ov         ov       ov     ov   ov ov ov ov
PBEPBE ov ov ov 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         ov ov ov ov
TPSSh         ov   ov     ov       ov                
wB97X-D     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 aug-cc-pVQZ cc-pV(D+d)Z 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 ov
MP2=FULL   ov     ov ov ov ov ov ov     ov ov   ov ov   ov ov ov ov
MP3         ov   o                         ov    
MP3=FULL         ov   ov                              
MP4         ov     ov           ov         ov ov ov ov
B2PLYP         ov         ov       ov     ov          
B2PLYP=FULLultrafine         ov                                  
Configuration interaction CID         ov     ov                            
CISD   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 aug-cc-pVQZ cc-pV(D+d)Z cc-pV(T+d)Z cc-pCVDZ cc-pCVTZ
Quadratic configuration interaction QCISD   ov     ov ov ov ov ov ov     ov ov     ov   ov ov ov ov
QCISD(T)         ov     ov                     ov ov ov ov
Coupled Cluster CCD         ov     ov         ov           ov ov ov ov
CCSD         ov     ov   ov       ov     ov          
CCSD=FULL         ov         ov       ov     ov          
CCSD(T)   ov     ov ov ov ov ov         ov         ov ov ov ov
CCSD(T)=FULL                                     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 aug-cc-pVQZ cc-pV(D+d)Z 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
Moller Plesset perturbation MP2FC// HF/6-31G* e e e e e
MP2FC// B3LYP/6-31G* e e e e e
MP2FC// MP2FC/6-31G* e e e e e
MP4// HF/6-31G* e   e    
MP4// B3LYP/6-31G*   e e    
MP4// MP2/6-31G* e   e    
Coupled Cluster CCSD// HF/6-31G* e e e e e
CCSD(T)// HF/6-31G* 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    
CCSD// MP2FC/6-31G* e e e e e
CCSD(T)// MP2FC/6-31G* 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.