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Császár AG, Furtenbacher T. Zero-Cost Estimation of Zero-Point Energies. J Phys Chem A. 2015;119(40):10229-40doi: 10.1021/acs.jpca.5b07156.
Császár, A. G., & Furtenbacher, T. (2015). Zero-Cost Estimation of Zero-Point Energies. The journal of physical chemistry. A, 119(40), 10229-40. https://doi.org/10.1021/acs.jpca.5b07156
Császár, Attila G, and Furtenbacher, Tibor. "Zero-Cost Estimation of Zero-Point Energies." The journal of physical chemistry. A vol. 119,40 (2015): 10229-40. doi: https://doi.org/10.1021/acs.jpca.5b07156
Császár AG, Furtenbacher T. Zero-Cost Estimation of Zero-Point Energies. J Phys Chem A. 2015 Oct 08;119(40):10229-40. doi: 10.1021/acs.jpca.5b07156. Epub 2015 Sep 23. PMID: 26398318.
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J Phys Chem A. 2015 Oct 08;119(40):10229-40. doi: 10.1021/acs.jpca.5b07156. Epub 2015 Sep 23.

Zero-Cost Estimation of Zero-Point Energies.

The journal of physical chemistry. A

Attila G Császár, Tibor Furtenbacher

Affiliations

  1. MTA-ELTE Complex Chemical Systems Research Group , P.O. Box 32, H-1518 Budapest 112, Hungary.
  2. Laboratory of Molecular Structure and Dynamics, Institute of Chemistry, Eötvös University , Pázmány Péter sétány 1/A, H-1117 Budapest, Hungary.

PMID: 26398318 DOI: 10.1021/acs.jpca.5b07156

Abstract

An additive, linear, atom-type-based (ATB) scheme is developed allowing no-cost estimation of zero-point vibrational energies (ZPVE) of neutral, closed-shell molecules in their ground electronic states. The atom types employed correspond to those defined within the MM2 molecular mechanics force field approach. The reference training set of 156 molecules cover chained and branched alkanes, alkenes, cycloalkanes and cycloalkenes, alkynes, alcohols, aldehydes, carboxylic acids, amines, amides, ethers, esters, ketones, benzene derivatives, heterocycles, nucleobases, all the natural amino acids, some dipeptides and sugars, as well as further simple molecules and ones containing several structural units, including several vitamins. A weighted linear least-squares fit of atom-type-based ZPVE increments results in recommended values for the following atoms, with the number of atom types defined in parentheses: H(8), D(1), B(1), C(6), N(7), O(3), F(1), Si(1), P(2), S(3), and Cl(1). The average accuracy of the ATB ZPVEs is considerably better than 1 kcal mol(-1), that is, better than chemical accuracy. The proposed ATB scheme could be extended to many more atoms and atom types, following a careful validation procedure; deviation from the MM2 atom types seems to be necessary, especially for third-row elements.

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