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Data for: Thermodynamics of the gas-phase dimerization of formic acid: fully anharmonic finite temperature calculations at the CCSD(T) and many DFT levels

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DataCite Commons2025-06-01 更新2025-05-10 收录
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https://datadryad.org/dataset/doi:10.5061/dryad.hx3ffbgn3
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资源简介:
We provide data files needed to reproduce the MLPT calculations presented in work of Dávid Vrška, Michal Pitoňák and Tomáš Bučko: "Thermodynamics of the gas-phase dimerization of formic acid: Fully anharmonic finite temperature calculations at the CCSD(T) and many DFT levels" or to perform such calculation for any other electronic structure method not considered in mentioned work. In particular, the structural data are available in the standard xyz file format containing the atomic labels and atomic coordinates in Angstroms (Å), and the energies are provided as data files in a two-column format, where the items in the first column represent the identification numbers of each configuration and those in the second column are the corresponding energies in electronvolts (eV).
提供机构:
Dryad
创建时间:
2024-04-04
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