DFT data, reactivity of diethylstilbestrol toward the superoxide radical anion
Published: 10 June 2026| Version 1 | DOI: 10.17632/p279xnn6th.1
Contributor:
tatsushi nakayamaDescription
DFT data was calculated using the Becke three-parameter Lee–Yang–Parr (B3LYP) and Minnesota 06 (M06-2X) functionals implemented in the Gaussian 16 Program package.
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Steps to reproduce
In the calculations, we applied the standard split-valence triple ζ basis sets augmented by the polarization d,p and diffusion orbitals 6-311+G(d, p). The polarized continuum model (PCM) was employed for the solvent contribution to the standard Gibbs free energies under the default settings of Gaussian 16. The internal energies were converted to standard Gibbs energies at 298.15 K using the zero-point energies, thermal correction, and entropy. The electrons and spins were obtained using the natural bond orbital (NBO) technique in the population analysis.
Institutions
- Gifu Pharmaceutical UniversityGifu, Gifu
Categories
Density Functional Theory Approaches