DFT data for substituent effects in the degradation of pyrazine derivatives via proton-coupled electron transfer with superoxide radical anion

Description

DFT data was calculated using the Becke three-parameter Lee–Yang–Parr (B3LYP), Minnesota 06 (M06-2X), and TPSSh functionals implemented in the Gaussian 16 Program package.

Steps to reproduce

In the calculations, we applied the standard split-valence triple ζ basis sets augmented by the polarization 3df,2p and diffusion orbitals 6-311+G(3df, 2p). 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.

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