exo-TS1 replicating G03 lit calc( Lit: E = -823.546858207, G = -823.401398) Single point at lit geometry, sphere 14, SCF 10, 2e -14, ΔE = -823.546818403, kcal/mol, ΔG = -823.399836 kcal, GN 0.000134003
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资源简介：
Gaussian 16 (C01) calculation
创建时间：
2023-09-03
