Bond change for reactions and reaction energies
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https://figshare.com/articles/dataset/Bond_change_for_reactions_and_reaction_energies/19942154
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资源简介：
Bond changes for reaction and reaction energies for a few selected functionals with TZP basis for the molecules.
This item is part of the collection MultiXC-QM9 with DOI: 10.11583/DTU.c.6185986
And the related article DOI: https://doi.org/10.1021/acs.jcim.2c00760
创建时间：
2022-09-08
