Active Thermochemical Tables: dissociation energies of several homonuclear first-row diatomics and related thermochemical values

Ruščić, Branko; Feller, David; Peterson, Kirk A.

doi:10.1007/s00214-013-1415-z

Cited by 126 publications

(158 citation statements)

References 73 publications

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“…The atomic heats of formation at 0 K, 51.63337 ± 0.00002 kcal/mol (H) and 170.027 ± 0.013 kcal/mol (C), were taken from version 1.118 of the Active Thermochemical Tables. 150,151 A zero point vibrational energy was constructed from CCSD(T)/aVQZ harmonic frequencies corrected for core/valence effects with CCSD(T)(CV)/wCVTZ, scalar relativistic effects with CCSD(T)-DKH/VTZ-DK and higher order correlation effects with CCSDT(Q)/VDZ, as well as anharmonic corrections from second order perturbation theory with the aVTZ basis set.…”

Section: Twisted 3 a 1 Statementioning

confidence: 99%

A systematic approach to vertically excited states of ethylene using configuration interaction and coupled cluster techniques

Feller

Peterson

Davidson

2014

The Journal of Chemical Physics

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A systematic sequence of configuration interaction and coupled cluster calculations were used to describe selected low-lying singlet and triplet vertically excited states of ethylene with the goal of approaching the all electron, full configuration interaction/complete basis set limit. Included among these is the notoriously difficult, mixed valence/Rydberg (1)B(1u) V state. Techniques included complete active space and iterative natural orbital configuration interaction with large reference spaces which led to variational spaces of 1.8 × 10(9) parameters. Care was taken to avoid unintentionally biasing the results due to the widely recognized sensitivity of the V state to the details of the calculation. The lowest vertical and adiabatic ionization potentials to the (2)B(3u) and (2)B3 states were also determined. In addition, the heat of formation of twisted ethylene (3)A1 was obtained from large basis set coupled cluster theory calculations including corrections for core/valence, scalar relativistic and higher order correlation recovery.

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Section: Twisted 3 a 1 Statementioning

confidence: 99%

A systematic approach to vertically excited states of ethylene using configuration interaction and coupled cluster techniques

Feller

Peterson

Davidson

2014

The Journal of Chemical Physics

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“…Ab initio thermochemical calculations have now progressed far beyond "chemical accuracy" of 1 kcal mol −1 -with several methodologies (e.g., [7,8,10]) of demonstrated (at least) two-sigma accuracy of total atomization energies at 0 K for small molecules better than 1 kJ mol −1 . In fact, ab initio theoretical calculations now serve as the most accurate determinations of heats of formation in many cases, as demonstrated by the fact they are the dominant contributors to the ATcT values for some species (e.g., C 2 ) [11].…”

Section: Introductionmentioning

confidence: 99%

Harnessing the Combined Power of Theoretical and Experimental Data through Multiscale Informatics

Burke

2016

Int J of Chemical Kinetics

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Monumental, recent and rapidly continuing, improvements in the capabilities of ab initio theoretical kinetics calculations provides reason to believe that progress in the field of chemical kinetics can be accelerated through a corresponding evolution of the role of theory in kinetic modeling and its relationship with experiment. The present article reviews and provides additional demonstrations of the unique advantages that arise when theoretical and experimental data across multiple scales are considered on equal footing, including the relevant uncertainties of both, within a single mathematical framework. Namely, the multiscale informatics framework simultaneously integrates information from a wide variety of sources and scales: ab initio electronic structure calculations of molecular properties, rate constant determinations for individual reactions, and measured global observables of multireaction systems. The resulting model representation consists of a set of theoretical kinetics parameters (with constrained uncertainties) that are related through elementary kinetics models to rate constants (with propagated uncertainties) that in turn are related through physical models to global observables (with propagated uncertainties). An overview of the approach and typical implementation is provided along with a brief discussion of the major uncertainties (parametric and structural) in theoretical kinetics calculations, kinetic models for complex chemical mechanisms, and physical models for experiments. Higher levels of automation in all aspects, including closed‐loop autonomous mixed‐experimental‐and‐computational model improvement, are advocated for facilitating scalability of the approach to larger systems with reasonable human effort and computational cost. The unique advantages of combining theoretical and experimental data across multiple scales are illustrated through a series of examples. Previous results demonstrating the utility of simultaneous interpretation of theoretical and experimental data for assessing consistency in complex systems and for reliable, physics‐based extrapolation of limited data are briefly summarized. New results are presented to demonstrate the high predictive accuracy of multiscale informed models for both small (molecular properties) and large (global observables) scales. These new results provide examples where the optimization yields physically realistic parameter adjustments and where physical model uncertainties in experiments are larger than kinetic model uncertainties. New results are also presented to demonstrate the utility of the multiscale informatics approach for design of experiments and theoretical calculations, accounting for both theoretical and experimental existing knowledge as well as relevant parametric and structural uncertainties in interpreting potential new data. These new results provide examples where neglecting structural uncertainties in design of experiments results in failure to identify the most worthwhile experiment. Further progress in the c...

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“…[53] Thermodynamic data in the gas phase provide ap articularly rich and frequently explored source for stable-molecule energetics. [71] On the other end, periodic solids offer access to interaction energies through experimental sublimation enthalpies. [72] Chemistry is about change and it would be far too restrictive for benchmarking activities to stay at the static level of structures and energies.I ti sw orth mentioning the counterpart to the H 2 energy challenge in reaction dynamics and kinetics:the H + H 2 reaction.…”

Section: Essaysmentioning

confidence: 99%

Benchmarking Quantum Chemical Methods: Are We Heading in the Right Direction?

2017

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Active Thermochemical Tables: dissociation energies of several homonuclear first-row diatomics and related thermochemical values

Abstract: The current Active Thermochemical Tables (ATcT) results for the bond dissociation energies of the homonuclear diatomics H 2

Cited by 126 publications

References 73 publications

A systematic approach to vertically excited states of ethylene using configuration interaction and coupled cluster techniques

A systematic approach to vertically excited states of ethylene using configuration interaction and coupled cluster techniques

Harnessing the Combined Power of Theoretical and Experimental Data through Multiscale Informatics

Benchmarking Quantum Chemical Methods: Are We Heading in the Right Direction?

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