Abstract
The current Active Thermochemical Tables (ATcT) results for the bond dissociation energies of the homonuclear diatomics H2, C2, N2, O2, and F2 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.
Highlights
Active Thermochemical Tables (ATcT) [1, 2] are a novel paradigm for obtaining accurate, reliable, and internallyDedicated to Professor Thom Dunning and published as part of the special collection of articles celebrating his career upon his retirement.B
The current ATcT results for the bond dissociation energies of the homonuclear diatomics H2, C2, N2, O2, and F2 are reported and compared to values found in traditional thermochemical tabulations
The results that are presented here illustrate, inter alia, that the underlying thermochemical network (TN) approach produces values that generally have a significantly distributed provenance and as opposed to values obtained by traditional sequential thermochemistry, 1415 Page 10 of 12
Summary
Active Thermochemical Tables (ATcT) [1, 2] are a novel paradigm for obtaining accurate, reliable, and internally. A. Peterson Department of Chemistry, Washington State University, Pullman, WA 99164, USA consistent thermochemical values for a broad range of chemical species, accompanied by statistically sound uncertainties that conform to the accepted standard in thermochemistry (95 % confidence intervals). Peterson Department of Chemistry, Washington State University, Pullman, WA 99164, USA consistent thermochemical values for a broad range of chemical species, accompanied by statistically sound uncertainties that conform to the accepted standard in thermochemistry (95 % confidence intervals) These characteristics of the ATcT thermochemical values make them very desirable for developing and benchmarking highly accurate state-of-the-art electronic structure approaches [3,4,5,6]. Since the CODATA evaluation, these quantities have gained additional relevance: the availability of accurate and reliable values for enthalpies of formation of atoms has become a sine qua non for electronic structure methods that use the total atomization energy route to obtain practical enthalpies of formation
Sign-in/Register to view highlights & summary Sign-in/Register to access full text options 
Talk to us
Join us for a 30 min session where you can share your feedback and ask us any queries you have
Schedule a callDisclaimer: All third-party content on this website/platform is and will remain the property of their respective owners and is provided on "as is" basis without any warranties, express or implied. Use of third-party content does not indicate any affiliation, sponsorship with or endorsement by them. Any references to third-party content is to identify the corresponding services and shall be considered fair use under The CopyrightLaw.
