https://www.selleckchem.com/pr....oducts/nazartinib-eg
Additionally, we show the importance of calculating the singlet state of the tetramer as opposed to previous DFT periodic calculations, where the unrestricted description leads to a mixture of spin states and a poor comparison with the experiment. This point is crucial in the recent discussion about the coexistence of two epsilon phases one where the identity of each O2 with spin S = 1 is retained within the tetramer unit vs another at higher pressures where the tetramer behaves as a single unit with a closed-shell cha
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