Data to Support Chapter 7 of Thesis: BIP Adduct Formation
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https://figshare.com/articles/dataset/Data_to_Support_Chapter_7_of_Thesis_BIP_Adduct_Formation/12966749
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资源简介：
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
