Ground State Multiplicity (Section 5.5)
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https://data.hpc.imperial.ac.uk/resolve/?doi=8350
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资源简介：
The single-point energy (HF, wB97XD and MP2) log files for 9C, and 9E-12E, specifying singlet and triplet multiplicities, from MP2/DGTZVP optimised ground states. In file description, the numbers in brackets indicate the charge and multiplicity.
提供机构：
Imperial College London
创建时间：
2021-06-27
