The Electronic Determinants of Spin Crossover Described …
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164. Perdew JP, Tao J, Staroverov VN, Scuseria GE (2004) Meta-generalized gradient approximation: explanation of a realistic nonempirical density functional. J Chem Phys 120
165. Colle R, Salvetti O (1975) Approximate calculation of the correlation energy for the closed
shells. Theor Chim Acta 37:329–334
166. Yanai T, Tew DP, Handy NC (2004) A new hybrid exchange–correlation functional using the
Coulomb-attenuating method (CAM-B3LYP). Chem Phys Lett 393:51–57
167. Prokopiou G, Kronik L (2018) Spin-state energetics of Fe complexes from an optimally tuned
range-separated hybrid functional. Chem Eur J 24:5173–5182
168. Hammer B, Hansen LB, Nørskov JK (1999) Improved adsorption energetics within densityfunctional theory using revised Perdew-Burke-Ernzerhof functionals. Phys Rev B 59:7413
33
164. Perdew JP, Tao J, Staroverov VN, Scuseria GE (2004) Meta-generalized gradient approximation: explanation of a realistic nonempirical density functional. J Chem Phys 120
165. Colle R, Salvetti O (1975) Approximate calculation of the correlation energy for the closed
shells. Theor Chim Acta 37:329–334
166. Yanai T, Tew DP, Handy NC (2004) A new hybrid exchange–correlation functional using the
Coulomb-attenuating method (CAM-B3LYP). Chem Phys Lett 393:51–57
167. Prokopiou G, Kronik L (2018) Spin-state energetics of Fe complexes from an optimally tuned
range-separated hybrid functional. Chem Eur J 24:5173–5182
168. Hammer B, Hansen LB, Nørskov JK (1999) Improved adsorption energetics within densityfunctional theory using revised Perdew-Burke-Ernzerhof functionals. Phys Rev B 59:7413