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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IV.A.4.b.

Tautomer energy comparison

using model chemistry: PBEPBE/aug-cc-pVTZ

formula sketch Energy (kJ mol-1) Name difference
A B calculated experiment A B
C3H4 sketch of allene sketch of propyne -14 7 allene propyne -21
C4H6 sketch of 1,2-Butadiene sketch of 1,3-Butadiene 39 51 1,2-Butadiene 1,3-Butadiene -12
C4H6 sketch of 1,2-Butadiene sketch of 1,3-Butadiene 24 51 1,2-Butadiene 1,3-Butadiene -27
C4H6 sketch of 1,2-Butadiene sketch of 1-Butyne -26 -3 1,2-Butadiene 1-Butyne -23
C4H6 sketch of 1,2-Butadiene sketch of 2-Butyne 5 17 1,2-Butadiene 2-Butyne -12
C4H6 sketch of Cyclobutene sketch of 1,3-Butadiene 47 49 Cyclobutene 1,3-Butadiene -2
C4H6 sketch of Cyclobutene sketch of 1,3-Butadiene 32 49 Cyclobutene 1,3-Butadiene -17
C4H6 sketch of 1-Methylcyclopropene sketch of 1,2-Butadiene 76 82 1-Methylcyclopropene 1,2-Butadiene -6
C4H6 sketch of Methylenecyclopropane sketch of 1-Methylcyclopropene -47 -42 Methylenecyclopropane 1-Methylcyclopropene -6
C3H6O sketch of Oxetane sketch of Propanal 106 110 Oxetane Propanal -4
C3H6O sketch of Oxetane sketch of Propanal 106 110 Oxetane Propanal -4