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142. Swart M, Bickelhaupt FM (2008) QUILD: QUantum-regions interconnected by local descriptions. J Comput Chem 29(5):724–734. https://doi.org/10.1002/jcc.20834
143. Li Manni G, Carlson RK, Luo S, Ma D, Olsen J, Truhlar DG, Gagliardi L (2014)
Multiconfiguration pair-density functional theory. J Chem Theor Comput 10:3669–3680.
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144. Sharma P, Bernales V, Knecht S, Truhlar DG, Gagliardi L (2019) Density matrix
renormalization group pair-density functional theory (DMRG-PDFT): singlet–triplet gaps in
polyacenes and polyacetylenes. Chem Sci 10:1716–1723. https://doi.org/10.1039/
C8SC03569E
145. Houghton BJ, Deeth RJ (2014) Spin-state energetics of FeII complexes - the continuing
voyage through the density functional minefield. Eur J Inorg Chem 2014:4573–4580.
https://doi.org/10.1002/ejic.201402253
146. Swart M (2008) Accurate spin-state energies for iron complexes. J Chem Theor Comput
4:2057–2066
147. Swart M, Güell M, Luis JM, Solà M (2010) Spin-state-corrected gaussian-type orbital basis
sets. J Phys Chem A 114(26):7191–7197. https://doi.org/10.1021/jp102712z
148. Swart M, Güell M, Solà M (2011) A multi-scale approach to spin crossover in Fe
(II) compounds. Phys Chem Chem Phys 13:10449–10456
149. Swart M (2013) A change in oxidation state of iron: scandium is not innocent. Chem Commun
49:6650–6652. https://doi.org/10.1039/C3CC42200C
150. Paulsen H, Duelund L, Zimmermann A, Averseng F, Gerdan M, Winkler H, Toftlund H,
Trautwein AX (2003) Substituent effects on the spin-transition temperature in complexes with
tris(pyrazolyl) ligands. Monatsh Chemie 134:295–306
151. Paulsen H, Trautwein AX (2004) Calculation of the electronic energy differences of spin
crossover complexes. J Phys Chem Solids 65:793–798
152. Jensen KP (2008) Bioinorganic chemistry modeled with the TPSSh density functional. Inorg
Chem 47:10357–10365
153. Harvey JN, Aschi M (2003) Modelling spin-forbidden reactions: recombination of carbon
monoxide with iron tetracarbonyl. Faraday Discuss 124:129–143. https://doi.org/10.1039/
b211871h
154. Harvey JN (2004) DFT computation of relative spin-state energetics of transition metal
compounds. Struct Bond 112:151–183
155. Harvey JN (2006) On the accuracy of density functional theory in transition metal chemistry.
Annu Rep Prog Chem Sect C Phys Chem 102:203–226
156. Rokob TA, Srnec M, Rulisek L (2012) Theoretical calculations of physico-chemical and
spectroscopic properties of bioinorganic systems: current limits and perspectives. Dalton
Trans 41:5754–5768. https://doi.org/10.1039/c2dt12423h
157. Rokob TA, Chalupský J, Bím D, Andrikopoulos PC, Srnec M, Rulíšek L (2016) Mono- and
binuclear non-heme iron chemistry from a theoretical perspective. J Biol Inorg Chem
21:619–644. https://doi.org/10.1007/s00775-016-1357-8
158. Verma P, Varga Z, Klein JEMN, Cramer CJ, Que Jr L, Truhlar DG (2017) Assessment of
electronic structure methods for the determination of the ground spin states of Fe(II), Fe(III)
and Fe(IV) complexes. Phys Chem Chem Phys 19:13049–13069. https://doi.org/10.1039/
C7CP01263B
159. Cirera J, Via-Nadal M, Ruiz E (2018) Benchmarking density functional methods for calculation of state energies of first row spin-crossover molecules. Inorg Chem 57:14097–14105.
https://doi.org/10.1021/acs.inorgchem.8b01821
160. Ray K, Duboc C (2018) ECOSTBio: explicit control over spin states in technology and
biochemistry. Chem Eur J 24:5003–5005. https://doi.org/10.1002/chem.201801041
Dealing with Spin States in Computational Organometallic Catalysis
223
complexes: contribution of (3s3p) correlation and its description by second-order perturbation
theory. J Chem Theor Comput 13:537–553. https://doi.org/10.1021/acs.jctc.6b01005
142. Swart M, Bickelhaupt FM (2008) QUILD: QUantum-regions interconnected by local descriptions. J Comput Chem 29(5):724–734. https://doi.org/10.1002/jcc.20834
143. Li Manni G, Carlson RK, Luo S, Ma D, Olsen J, Truhlar DG, Gagliardi L (2014)
Multiconfiguration pair-density functional theory. J Chem Theor Comput 10:3669–3680.
https://doi.org/10.1021/ct500483t
144. Sharma P, Bernales V, Knecht S, Truhlar DG, Gagliardi L (2019) Density matrix
renormalization group pair-density functional theory (DMRG-PDFT): singlet–triplet gaps in
polyacenes and polyacetylenes. Chem Sci 10:1716–1723. https://doi.org/10.1039/
C8SC03569E
145. Houghton BJ, Deeth RJ (2014) Spin-state energetics of FeII complexes - the continuing
voyage through the density functional minefield. Eur J Inorg Chem 2014:4573–4580.
https://doi.org/10.1002/ejic.201402253
146. Swart M (2008) Accurate spin-state energies for iron complexes. J Chem Theor Comput
4:2057–2066
147. Swart M, Güell M, Luis JM, Solà M (2010) Spin-state-corrected gaussian-type orbital basis
sets. J Phys Chem A 114(26):7191–7197. https://doi.org/10.1021/jp102712z
148. Swart M, Güell M, Solà M (2011) A multi-scale approach to spin crossover in Fe
(II) compounds. Phys Chem Chem Phys 13:10449–10456
149. Swart M (2013) A change in oxidation state of iron: scandium is not innocent. Chem Commun
49:6650–6652. https://doi.org/10.1039/C3CC42200C
150. Paulsen H, Duelund L, Zimmermann A, Averseng F, Gerdan M, Winkler H, Toftlund H,
Trautwein AX (2003) Substituent effects on the spin-transition temperature in complexes with
tris(pyrazolyl) ligands. Monatsh Chemie 134:295–306
151. Paulsen H, Trautwein AX (2004) Calculation of the electronic energy differences of spin
crossover complexes. J Phys Chem Solids 65:793–798
152. Jensen KP (2008) Bioinorganic chemistry modeled with the TPSSh density functional. Inorg
Chem 47:10357–10365
153. Harvey JN, Aschi M (2003) Modelling spin-forbidden reactions: recombination of carbon
monoxide with iron tetracarbonyl. Faraday Discuss 124:129–143. https://doi.org/10.1039/
b211871h
154. Harvey JN (2004) DFT computation of relative spin-state energetics of transition metal
compounds. Struct Bond 112:151–183
155. Harvey JN (2006) On the accuracy of density functional theory in transition metal chemistry.
Annu Rep Prog Chem Sect C Phys Chem 102:203–226
156. Rokob TA, Srnec M, Rulisek L (2012) Theoretical calculations of physico-chemical and
spectroscopic properties of bioinorganic systems: current limits and perspectives. Dalton
Trans 41:5754–5768. https://doi.org/10.1039/c2dt12423h
157. Rokob TA, Chalupský J, Bím D, Andrikopoulos PC, Srnec M, Rulíšek L (2016) Mono- and
binuclear non-heme iron chemistry from a theoretical perspective. J Biol Inorg Chem
21:619–644. https://doi.org/10.1007/s00775-016-1357-8
158. Verma P, Varga Z, Klein JEMN, Cramer CJ, Que Jr L, Truhlar DG (2017) Assessment of
electronic structure methods for the determination of the ground spin states of Fe(II), Fe(III)
and Fe(IV) complexes. Phys Chem Chem Phys 19:13049–13069. https://doi.org/10.1039/
C7CP01263B
159. Cirera J, Via-Nadal M, Ruiz E (2018) Benchmarking density functional methods for calculation of state energies of first row spin-crossover molecules. Inorg Chem 57:14097–14105.
https://doi.org/10.1021/acs.inorgchem.8b01821
160. Ray K, Duboc C (2018) ECOSTBio: explicit control over spin states in technology and
biochemistry. Chem Eur J 24:5003–5005. https://doi.org/10.1002/chem.201801041
Dealing with Spin States in Computational Organometallic Catalysis
223