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 IF (Iodine monofluoride)

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

Methods with standard basis sets
3-21G 3-21G* 6-31G* 6-311G*
hartree fock HF ov ov   ov
density functional LSDA ov ov   ov
BLYP ov ov   ov
B1B95 ov ov   ov
B3LYP ov ov   ov
B3LYPultrafine ov ov   ov
B3PW91 ov ov   ov
mPW1PW91 ov ov   ov
M06-2X ov ov   ov
PBEPBE ov ov   ov
PBEPBEultrafine ov ov   ov
PBE1PBE ov ov   ov
HSEh1PBE ov ov   ov
wB97X-D   ov    
B97D3 ov      
3-21G 3-21G* 6-31G* 6-311G*
Moller Plesset perturbation MP2 ov ov ov ov
MP2=FULL ov ov   ov
MP4 ov ov   ov
Configuration interaction CID ov ov   ov
CISD ov ov   ov
3-21G 3-21G* 6-31G* 6-311G*
Quadratic configuration interaction QCISD ov ov   ov
QCISD(T) ov ov   ov
Coupled Cluster CCD ov ov   ov
CCSD ov ov   ov
CCSD(T) ov ov   ov
CCSD(T)=FULL ov ov   ov
3-21G 3-21G* 6-31G* 6-311G*

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
density functional LSDA ov   ov   ov ov
BLYP ov   ov      
B1B95 o   o   ov ov
B3LYP ov   ov   ov ov
B3LYPultrafine ov   ov   ov ov
B3PW91 ov   ov   ov ov
mPW1PW91 ov   ov   ov ov
M06-2X ov   ov   ov ov
PBEPBE ov   ov   ov ov
PBEPBEultrafine ov   ov   ov ov
PBE1PBE ov   ov   ov ov
HSEh1PBE ov   ov   ov ov
Moller Plesset perturbation MP2 ov   ov   ov ov
MP2=FULL ov   ov   ov ov
MP4 ov   ov   ov ov
Configuration interaction CID ov   ov   ov ov
CISD ov   ov   ov ov
Quadratic configuration interaction QCISD ov   ov   ov ov
QCISD(T) ov   ov   ov ov
Coupled Cluster CCD ov   ov   ov ov
CCSD ov   ov   ov ov
CCSD(T) ov   ov   ov ov
CCSD(T)=FULL ov   ov   ov ov
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.