WebOct 20, 2024 · The molecular energy calculation in a mechanic force field was performed by Python controlling Chem 3D and Microsoft Excel software. A conformational search was performed using the Maestro 11.9 of the Schrödinger software package . The DFT-GIAO calculation of 1 H and 13 C NMR data was performed on Gaussian 16 at … WebApr 14, 2024 · From DFT calculation results, BFTOX is an indirect-gap semiconductor. Therefore, the value of m is 2. By the linear intersection in Figure 5b, the corresponding E g values of BFTOX (X = Cl, Br, and I) are 2.64 eV, 2.68 eV, and 2.74 eV, respectively. This result is consistent with the trend of DFT calculation, as depicted in Figure 1.
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