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 CH2BrCH2Br (Ethane, 1,2-dibromo-)

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
composite G1 c1e
G2MP2 c1e
G2 c1e
G3 c1e
G3B3 c1e
CBS-Q c1e

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) TZVP cc-pVDZ cc-pVTZ aug-cc-pVTZ
hartree fock HF c1ov c1ov c1ov c1ov c1ov c1ov c1ov c1ov c1ov c1ov c1ov c1ov c1ov  
ROHF   c1ov c1ov c1ov c1ov c1ov c1ov c1ov c1ov     c1ov c1ov  
density functional LSDA c1ov c1ov c1ov c1ov c1ov c1ov c1ov c1ov c1ov     c1ov c1ov  
SVWN                     c1ov      
BLYP c1ov c1ov c1ov c1ov c1ov c1ov c1ov c1ov c1ov c1ov   c1ov c1ov  
B1B95 c1ov c1ov c1ov c1ov c1ov c1ov c1ov c1ov c1ov c1ov   c1ov c1ov c1ov
B3LYP c1ov c1ov c1ov c1ov c1ov c1ov c1ov c1ov c1ov c1ov c1ov c1ov c1ov c1ov
B3LYPultrafine         c1ov                  
B3PW91 c1ov c1ov c1ov c1ov c1ov c1ov c1ov c1ov c1ov c1ov   c1ov c1ov  
mPW1PW91 c1ov c1ov c1ov c1ov c1ov c1ov c1ov c1ov c1ov c1ov   c1ov c1ov  
M06-2X c1ov c1ov c1ov c1ov c1ov c1ov c1ov c1ov c1ov c1ov   c1ov c1ov  
PBEPBE c1ov c1ov c1ov c1ov c1ov c1ov c1ov c1ov c1ov c1ov   c1ov c1ov  
HSEh1PBE c1ov c1ov c1ov c1ov c1ov c1ov c1o c1ov c1ov c1ov   c1ov c1ov  
TPSSh                   c1ov        
wB97X-D     c1ov c2ov   c1ov c2ov       c1ov c2ov       c1ov c2ov c1ov c2ov
STO-3G 3-21G 3-21G* 6-31G 6-31G* 6-31G** 6-31+G** 6-311G* 6-311G** 6-31G(2df,p) TZVP cc-pVDZ cc-pVTZ aug-cc-pVTZ
Moller Plesset perturbation MP2 c1ov c1ov c1ov c1ov c1ov c2ov c1ov c1ov c1ov c1ov c1ov c1ov c1ov c1ov c1ov
MP2=FULL c1ov c1ov c1ov c1ov c1ov c1ov c1ov c1ov c1ov c1ov   c1ov c1ov  
MP3         c1ov                  
MP4   c1ov     c1ov       c1ov          
Configuration interaction CID   c1ov c1ov c1ov c1ov     c1ov            
CISD   c1ov c1ov c1ov c1ov     c1ov            
STO-3G 3-21G 3-21G* 6-31G 6-31G* 6-31G** 6-31+G** 6-311G* 6-311G** 6-31G(2df,p) TZVP cc-pVDZ cc-pVTZ aug-cc-pVTZ
Quadratic configuration interaction QCISD   c1ov c1ov c1ov c1ov c1ov c1ov c1ov c1ov c1ov   c1ov c1ov  
QCISD(T)         c1ov             c1ov c1o  
Coupled Cluster CCD   c1ov c1ov c1ov c1ov c1ov c1ov c1ov c1ov c1ov   c1ov c1ov  
CCSD         c1ov             c1ov c1ov  
CCSD(T)         c1ov             c1ov c1o  
CCSD(T)=FULL         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) TZVP cc-pVDZ cc-pVTZ aug-cc-pVTZ

Methods with effective core potentials (select basis sets)
CEP-31G CEP-31G* CEP-121G CEP-121G* LANL2DZ SDD
hartree fock HF c1ov   c1ov   c1ov c1ov
density functional B3LYP c1ov   c1ov   c1ov c1ov
Moller Plesset perturbation MP2 c1ov   c1ov   c1ov c1ov
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.