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Gaussian 16 (C01) calculation
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2023-08-12
相关数据集
CC wB97XD)/Def2-TZVPPD SCRF=DCM G = -75.791997
Gaussian 16 (C01) calculation
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isoButanolModel.tgz contains the kinetic model for isobutanol from http://dx.doi.org/10.1016/j.combustflame.2011.12.017 with the chemical structures of the species identified, and a script used to par
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Data from "Open-ended formulation of self-consistent field response theory with the polarizable continuum model for solvation"
MPA calculations raw data and processing scripts for the results presented in the Open-ended formulation of self-consistent field response theory with the polarizable continuum model for sol
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