Section 5 NTOs
收藏DataCite Commons2021-06-28 更新2025-04-16 收录
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https://data.hpc.imperial.ac.uk/resolve/?doi=8354
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资源简介：
The log and fchk files for NTOs in Section 5. Contains NTOs for the first and second singlet excited state of 6C, 7C, 13C, and 14C, and the first excited state of 10 and 11E. Calculated using wB97XD/DGTZVP from wB97XD/DGTZVP excited state checkpoint files.
创建时间：
2021-06-27
