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

NIST policy on privacy, security, and accessibility.

Please rate our products
© 2013 copyright by the U.S. Secretary of Commerce on behalf of the United States of America. All rights reserved.

The National Institute of Standards and Technology (NIST) is an agency of the U.S. Department of Commerce.

Please send questions, comments, corrections, additions and suggestions to cccbdb@nist.gov.

return to home page

III.F.2.

Completed calculations for ClO (Monochlorine monoxide)

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 ov
PM3 ov
composite G1 e
G2MP2 e
G2 e
G3 e
G3B3 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(T+d)Z cc-pCVDZ cc-pCVTZ aug-cc-pCVTZ
hartree fock HF ov ov ov dnf ov ov ov ov ov ov ov ov ov ov ov ov ov ov   ov ov ov
ROHF   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     o   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     ov
B3LYP ov ov ov ov ov ov ov ov ov ov ov ov ov ov   ov ov ov   ov ov ov
B3LYPultrafine         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         ov
PBEPBE ov ov     ov ov ov ov ov ov ov   ov ov               ov
PBEPBEultrafine         ov                                 ov
PBE1PBE         ov                                 ov
HSEh1PBE   ov     ov   ov             ov               ov
TPSSh         ov   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 aug-cc-pVQZ cc-pV(T+d)Z cc-pCVDZ cc-pCVTZ aug-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 ov ov
MP2=FULL   ov     ov ov ov ov ov ov     ov ov ov ov ov   ov ov ov ov
PMP2         o   o                              
MP3         ov   o                             ov
MP3=FULL         ov   ov                             ov
MP4         ov     ov           ov               ov
MP4=FULL                                           ov
B2PLYP         ov         ov       ov     ov         ov
B2PLYP=FULL                                           ov
Configuration interaction CID         ov     ov                           ov
CISD   o     ov o                               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(T+d)Z cc-pCVDZ cc-pCVTZ aug-cc-pCVTZ
Quadratic configuration interaction QCISD   ov     ov ov ov ov ov ov     ov ov     ov   ov     ov
QCISD(T)         ov     ov                           ov
Coupled Cluster CCD         ov     ov                     ov     ov
CCSD         ov     ov   ov       ov     ov         ov
CCSD=FULL         ov         ov       ov     ov         ov
CCSD(T)         ov ov   ov     ov   ov ov   ov ov     ov ov ov
CCSD(T)=FULL         ov               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 aug-cc-pVQZ cc-pV(T+d)Z cc-pCVDZ cc-pCVTZ aug-cc-pCVTZ

Methods with effective core potentials (select basis sets)
CEP-31G CEP-31G* CEP-121G CEP-121G* LANL2DZ SDD
hartree fock HF o ov dnfv ov ov dnf
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.