exo-TS1 replicating G03 lit calc( Lit: E = -823.546858207, G = -823.401398) Single point at lit geometry, sphere 14, ΔE = -823.546858251 kcal/mol, ΔG = -823.399759 kcal/mol => 2-ve, ν -265 and -90 cm-1, ΔΔG = 1.02 kcal/mol. GN 0.00132078
收藏DataCite Commons2024-08-08 更新2025-04-16 收录
下载链接：
https://data.hpc.imperial.ac.uk/resolve/?doi=13187
下载链接
链接失效反馈官方服务：
资源简介：
Gaussian 16 (C01) calculation
提供机构：
Imperial College London
创建时间：
2023-08-31
