A new all-round density functional based on spin states and S(N)2 barriers

M. Swart; M. Sola; F.M. Bickelhaupt

doi:10.1063/1.3213193

A new all-round density functional based on spin states and S(N)2 barriers

M. Swart, M. Sola, F.M. Bickelhaupt

Theoretical Chemistry

Research output: Contribution to Journal › Article › Academic › peer-review

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Abstract

We report here a new empirical density functional that is constructed based on the performance of OPBE and PBE for spin states and S

Original language	English
Pages (from-to)	094103
Journal	Journal of Chemical Physics
Volume	131
Issue number	9
DOIs	https://doi.org/10.1063/1.3213193
Publication status	Published - 2009

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title = "A new all-round density functional based on spin states and S(N)2 barriers",

abstract = "We report here a new empirical density functional that is constructed based on the performance of OPBE and PBE for spin states and S",

author = "M. Swart and M. Sola and F.M. Bickelhaupt",

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AU - Sola, M.

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DO - 10.1063/1.3213193

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JO - Journal of Chemical Physics

JF - Journal of Chemical Physics

SN - 0021-9606

IS - 9

ER -

A new all-round density functional based on spin states and S(N)2 barriers

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