Data to support Chapter 2 of Thesis: Ring-opened adducts of terpene-derived cyclic carbonates
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资源简介：
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
