Journal
THEORETICAL CHEMISTRY ACCOUNTS
Volume 133, Issue 1, Pages -Publisher
SPRINGER
DOI: 10.1007/s00214-013-1415-z
Keywords
Enthalpy of formation; Thermochemical network; Theory-experiment interface; Benchmark values
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Funding
- US Department of Energy, Office of Science, Office of Basic Energy Sciences, Division of Chemical Sciences, Geosciences and Biosciences [DE-AC02-06CH11357]
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The current Active Thermochemical Tables (ATcT) results for the bond dissociation energies of the homonuclear diatomics H-2, C-2, N-2, O-2, and F-2 are reported and discussed. The role and origin of the distributed provenance of ATcT values is analyzed. Ramifications in terms of the enthalpies of formation of H, C, N, O, and F atoms, which are fundamental thermochemical quantities, are presented. In addition, the current ATcT bond dissociation energies and enthalpies of formation of HF, CH, CO, CN, NO, OH, CO2, H2O, and triplet and singlet CH2 are also reported.
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