phenylacetic acid monomer, 1a, B3LYP+GD3+BJ/Def2-TZVPP, toluene, G = -460.252456@298, -460.266112@383.85 (½ G = -920.534097/2 = -460.2670485 for dimer @ 383.85K)
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https://data.hpc.imperial.ac.uk/resolve/?doi=12574
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资源简介：
Gaussian 16 (C01) calculation At 383.85K, the dimer is 0.59 kcal/mol more stable in free energy than the monomer, or ~66% dimer, 34& monomer.
提供机构：
Imperial College London
创建时间：
2023-05-22
