Quantum Mechanics of Molecules in their Explicit Environment: Shifting Reaction Pathways at Droplet Surfaces
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https://purr.purdue.edu/publications/4626/1
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资源简介：
<p>Dataset contains reaction pathway structures calculated for&nbsp;formation of purine, adenine, benzimidazole, and benzoxazole in implicit methanol. Benzoxazole formation has two parallel pathways - amide and ester.&nbsp;All the reactants, intermediates and transition state structures are included.</p>
<p>The structures are calculated using Gaussian with B3LYP functional and 6-31 G(d,p) basis sets. Implicit methanol calculations are done using the Self-Consistent Reaction Field (SCRF) method with Polarizable Continuum Model (PCM).</p>
提供机构：
Purdue University Research Repository
创建时间：
2024-10-07
