Molecular quantum chemical properties of carotenoids calculated by PM6 semi-empirical quantum chemistry method (kcal/mol).
dataset
posted on 2015-10-16, 04:31 authored by Changho Jhin, Keum Taek HwangaI, A, η, μ, χ, and ω are ionisation energy, electron affinity, chemical hardness, chemical potential, electronegativity, and electrophilicity of neutral carotenoid, respectively.
bIcat, Acat, ηcat, μcat, χcat, and ωcat are ionisation energy, electron affinity, chemical hardness, chemical potential, electronegativity, and electrophilicity of cationic carotenoid, respectively.
Molecular quantum chemical properties of carotenoids calculated by PM6 semi-empirical quantum chemistry method (kcal/mol).
