exo-TS1 replicating G03 lit calc( Lit: E = -823.546858207, G = -823.401398) Single point at lit geometry, sphere 14 => 2-ve, re-opt, => E = -823.546902530 , G = -823.40067, GN 0.000066369,
收藏DataCite Commons2024-08-28 更新2025-04-16 收录
下载链接：
https://data.hpc.imperial.ac.uk/resolve/?doi=13189
下载链接
链接失效反馈官方服务：
资源简介：
Gaussian 16 (C01) calculation. TS mode calc -271.52, Lit value -272 DG (exo-endo) = -823.400677 - -823.399837 = 0.52 kcal/mol.
提供机构：
Imperial College London
创建时间：
2023-08-31
