Analysis of spin-polarized solutions in the basis set of paired orbitals

Research output: Contribution to journal › Article › peer-review

Original language	English
Pages (from-to)	997-1014
Number of pages	18
Journal	Journal of Structural Chemistry
Volume	57
Issue number	5
DOIs	https://doi.org/10.1134/S0022476616050218
Publication status	Published - 1 Sept 2016
Externally published	Yes

C–H bond dissociation, density functional theory, Fe(III)–O, Fe(IV)=O, iron hydroxide, paired orbital basis set, solutions with broken spin symmetry, spin density, V=O group dissociation

ID: 25403459