Endo_TS1_G03_PCM_chlorobenzene_v_01 (Lit E = -823.544083559, G = -823.398690), Single point at lit geometry, sphere on 13,E = -823.544135702, DE =0.033 kcal/mol, G = -823.393329, GN 0.001403304
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https://data.hpc.imperial.ac.uk/resolve/?doi=13223
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资源简介：
Gaussian 16 (C01) calculation. The reported total energy is almost replicated, DE = 0.033 kcal/mol
提供机构：
Imperial College London
创建时间：
2023-09-03
