Data to Support Chapter 7 of Thesis: BIP Adduct Formation
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Data to Support Chapter 7 of Thesis: BIP Adduct Formation Thomas McGuire Study: -DFT-optimised geometries of various borylated iminophosphoranes - DFT-optimised geometries of H2O and 4-MeBnOH Protocol: -Functional: wb97XD -Basis sets: 6–31+G(2d,p) -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
