Connectivity-Based Hierarchy for theoretical thermochemistry: assessment using wave function-based methods

The Journal of Physical Chemistry. a
Raghunath O Ramabhadran, Krishnan Raghavachari

Abstract

The Connectivity-Based Hierarchy (CBH) is a generalized method we have developed recently to accurately predict the thermochemical properties of large closed-shell organic molecules-hydrocarbons as well as nonhydrocarbons. The performance of the different rungs of the hierarchy was initially evaluated using density functional theory. In this study, we have carried out a wave function-based analysis of the CBH method to analyze the influence of electron correlation effects on the reaction energies and enthalpies of formation. For a test set containing unstrained molecules, all levels of theory (HF, MP2, and CCSD(T)) yield small reaction energies and accurate enthalpies of formation even with modest-sized polarized double-ζ or triple-ζ basis sets. For an initial test set of five strained molecules, however, the computed reaction energies are not small, though correlated schemes still yield accurate enthalpies of formation. Thus, small reaction energies cannot be used as the principal criterion to calibrate the success of thermochemical reaction schemes for molecules possessing special features (such as ring strain or aromaticity). Overall, for the relatively large nonaromatic molecules considered in this study, the mean absolute ...Continue Reading

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Jul 12, 2011·Journal of Chemical Theory and Computation·Raghunath O Ramabhadran, Krishnan Raghavachari

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Citations

Jan 25, 2013·The Journal of Physical Chemistry. a·Amir KartonLeo Radom
May 24, 2013·The Journal of Physical Chemistry. a·Raghunath O RamabhadranKrishnan Raghavachari
Apr 8, 2015·Chemical Reviews·Krishnan Raghavachari, Arjun Saha
Nov 14, 2014·Accounts of Chemical Research·Raghunath O Ramabhadran, Krishnan Raghavachari
Nov 21, 2015·Journal of Chemical Theory and Computation·Arkajyoti Sengupta, Krishnan Raghavachari
Apr 1, 2017·Physical Chemistry Chemical Physics : PCCP·Johannes T MargrafRodney J Bartlett
Jul 17, 2020·The Journal of Chemical Physics·Amir Karton
Aug 4, 2021·The Journal of Physical Chemistry. a·Eric M Collins, Krishnan Raghavachari
Jul 18, 2020·Journal of Chemical Theory and Computation·Eric M Collins, Krishnan Raghavachari
Oct 10, 2019·Journal of Chemical Theory and Computation·Bishnu Thapa, Krishnan Raghavachari
Dec 7, 2018·The Journal of Physical Chemistry. a·Amir KartonAlister J Page

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