endo-TS1 ( Lit: E = -823.533430085, G =-823.386678 E) ==> G16 keywords, re-opt, gas phase, E =-823.533410987, G = -823.386844, GN 0.000001454
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https://data.hpc.imperial.ac.uk/resolve/?doi=13177
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资源简介：
Gaussian 16 (C01) calculation. Solvation energy ΔE 7.7 kcal/mol, ΔG = 8.7 kcal/mol.
提供机构：
Imperial College London
创建时间：
2023-08-30
