Atomization energies with all basis sets and functionals
收藏Figshare2022-09-08 更新2026-04-28 收录
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https://figshare.com/articles/dataset/Atomization_energies_with_all_basis_sets_and_functionals/20936530
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资源简介：
This csv file contains atomization energies of the molecules with TZP, SZ, and DZP basis sets. The data is both in CSV and SQLite format. This item is part of the collection MultiXC-QM9 with DOI: 10.11583/DTU.c.6185986
创建时间：
2022-09-08
