TS1 for trans ring fusion for reaction reported in 10.1021/acs.joc.5b01641
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https://data.hpc.imperial.ac.uk/resolve/?doi=467
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资源简介：
Gaussian Calculation, b3lyp/def2tzvpp/scrf=(cpcm,solvent=dichloromethane) empiricaldispersion=gd3bj method. Sum of electronic and thermal Free Energies: -985.878842; Δ<sup>‡</sup> 20.0, ÎÎG<sup>‡</sup> 2.66 kcal/mol lower then for the cis ring fusion.
提供机构：
Imperial College London
创建时间：
2016-05-05
