Tyrosine_ExcitedStates
收藏Figshare2021-09-20 更新2026-04-08 收录
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https://figshare.com/articles/dataset/Tyrosine_ExcitedStates/15132081/4
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资源简介：
Data set to train 29 spin-mixed excited states of tyrosine. Reference method is ADC(2)/cc-pVDZ. The data includes augmented data based on CASPT2(12,11)/ano-rcc-pVDZ.initconds.excited for initiating dynamics of tyrosine according to Ref. https://arxiv.org/abs/2108.04373
提供机构：
Westermayr, Julia
创建时间：
2021-09-20
