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 I2 (Iodine diatomic)

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

Methods with standard basis sets
3-21G 3-21G* 6-31G* 6-311G*
hartree fock HF ov ov   ov
density functional BLYP ov ov   ov
B1B95       ov
B3LYP ov ov   ov
B3PW91 ov ov   ov
mPW1PW91 ov ov   ov
PBEPBE 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
MP3       ov
MP4 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
Coupled Cluster CCD ov ov   ov
CCSD(T)       ov
CCSD(T)=FULL       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 B3LYP ov   ov   ov ov
Moller Plesset perturbation MP2 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.