National Institute of Standards and Technology
Computational Chemistry Comparison and Benchmark DataBase
Release 17bSeptember 2015
NIST Standard Reference Database 101
IIExperimental data
IIICalculated data
IVData comparisons
VCost comparisons
VIInput and output files
VIITutorials and Units
VIIILinks to other sites
XOlder CCCBDB versions
XIII Vibrations
XIVReaction data
XVEntropy data
XVIBibliographic data
XVIIIon data
XVIIIBad calculations
XIXIndex of properties
XXH-bond dimers

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Bond Length differences between CCSD(T) (frozen core) and CCSD(T)=FULL (all electrons correlated)

Choose the bonds for CH3OH2+ (Methanol, protonated)
Species Name Level
CH3OH2+ Methanol, protonated HF/6-31G*
Select two atoms.
Reload or Refresh the page to clear the atom selection.
atom number atom type x () y () z () Atom1 Atom2 atom number
1 C 0.0 0.0 0.0 1
2 O 0.0 -0.0 0.0 2
3 H -0.0 0.0 0.0 3
4 H 0.0 0.0 0.0 4
5 H 0.0 0.0 -0.0 5
6 H -0.0 -0.0 -0.0 6
7 H -0.0 -0.0 0.0 7