A small dataset for analyzing spectroscopic parameters from low-cost electronic structure methods
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下载链接：
https://zenodo.org/record/3827464
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资源简介：
This dataset comprises two files: `lee_bayesian_dataset.csv` and `raw_outputs.tar.xz`. The former corresponds to an aggregated table of data used for subsequent analysis, and the latter are raw output files from Gaussian '09. This dataset corresponds to 6916 calculations of 76 representative molecules with high-resolution gas-phase rotational constants.
This version corresponds to the data used for our publication:
Bayesian Analysis of Theoretical Rotational Constants from Low-Cost Electronic Structure Methods
https://pubs.acs.org/doi/10.1021/acs.jpca.9b09982
创建时间：
2020-05-15
