Data to support Chapter 2 of Thesis: Ring-opened adducts of terpene-derived cyclic carbonates
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Data to Support Chapter 2 of Thesis: Ring-opened Adducts of Terpene-derived Cyclic Carbonates Thomas McGuire Study: -DFT-optimised geometries of limonene CC, carene CC, carenene CC and trans-CHC - DFT-optimised geometries of MeOH and DMC Protocol: -Functional: wb97XD -Basis sets: 6–31+G(2d,p) -Solvent model: CPCM MeOH -Temperature: 298.15 K Content: - Gaussian09 rev D.01 output files - Reaction profiles.pdf (contains schemes with free energy values relating to described structures)
创建时间：
2020-12-31
