57. Ricciarelli D, Belpassi L, Harvey JN, Belanzoni P (2020) Spin-forbidden reactivity of
transition metal Oxo species: exploring the potential energy surfaces. Chem Eur J
26:3080–3089. https://doi.org/10.1002/chem.201904314
58. Cramer CJ (2004) Essentials of computational chemistry: theories and models.2nd edn. Wiley,
New York
59. Becke AD (1988) Density-functional exchange-energy approximation with correct asymptotic
behavior. Phys Rev A 38:3098–3100
60. Perdew JP (1986) Density-functional approximation for the correlation-energy of the inhomogeneous electron-gas. Phys Rev B 33:8822–8824. Erratum: Ibid. 8834, 7406
61. Becke AD (1993) Density-functional thermochemistry. III. The role of exact exchange. J
Chem Phys 98:5648–5652
62. Stephens PJ, Devlin FJ, Chabalowski CF, Frisch MJ (1994) Ab initio calculation of vibrational
absorption and circular dichroism spectra using density functional force fields. J Phys Chem
98:11623–11627
63. Perdew JP, Burke K, Ernzerhof M (1996) Generalized gradient approximations made simple.
Phys Rev Lett 77:3865–3868
64. Swart M, Bickelhaupt FM, Duran M (2010) Popularity polls density functionals. https://www.
marcelswart.eu/dft-poll
65. Paulsen H, Duelund L, Winkler H, Toftlund H, Trautwein AX (2001) Free energy of spincrossover complexes calculated with density functional methods. Inorg Chem 40:2201–2203
66. Kepp KP (2013) Consistent descriptions of metal–ligand bonds and spin-crossover in inorganic chemistry. Coord Chem Rev 257:196–209. https://doi.org/10.1016/j.ccr.2012.04.020
67. Reiher M, Salomon O, Hess BA (2001) Reparameterization of hybrid functionals based on
energy differences of states of different multiplicity. Theor Chem Accounts 107:48–55
68. Reiher M (2002) Theoretical study of the Fe(phen) 2 (NCS) 2 spin-crossover complex with
reparametrized density functionals. Inorg Chem 41:6928–6935
69. Swart M, Ehlers AW, Lammertsma K (2004) Performance of the OPBE exchange-correlation
functional. Mol Phys 102:2467–2474
70. Swart M, Groenhof AR, Ehlers AW, Lammertsma K (2004) Validation of exchangecorrelation functionals for spin states of iron-complexes. J Phys Chem A 108:5479–5483
71. Handy NC, Cohen AJ (2001) Left-right correlation energy. Mol Phys 99(5):403–412
72. Zhang Y, Yang W (1998) Comment on “generalized gradient approximation made simple”.
Phys Rev Lett 80:890. https://doi.org/10.1103/PhysRevLett.80.890
73. Swart M, Solà M, Bickelhaupt FM (2009) A new all-round DFT functional based on spin
states and S N 2 barriers. J Chem Phys 131:094103
74. Swart M (2013) A new family of hybrid density functionals. Chem Phys Lett 580:166–171.
https://doi.org/10.1016/j.cplett.2013.06.045
75. Tao JM, Perdew JP, Staroverov VN, Scuseria GE (2003) Climbing the density functional
ladder: nonempirical meta- generalized gradient approximation designed for molecules and
solids. Phys Rev Lett 91(14):146401
76. Grimme S (2006) Semiempirical hybrid density functional with perturbative second-order
correlation. J Chem Phys 124(3):034108. https://doi.org/10.1063/1.2148954
77. 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. https://doi.org/10.1002/chem.
201704014
78. Cramer CJ, Truhlar DG (2009) Density functional theory for transition metals and transition
metal chemistry. Phys Chem Chem Phys 11:10757–10816
79. Mardirossian N, Head-Gordon M (2017) Thirty years of density functional theory in computational chemistry: an overview and extensive assessment of 200 density functionals. Mol
Phys 115:2315–2372. https://doi.org/10.1080/00268976.2017.1333644
80. Cohen AJ, Mori-Sánchez P, Yang W (2012) Challenges for density functional theory. Chem
Rev 112:289–320. https://doi.org/10.1021/cr200107z
Dealing with Spin States in Computational Organometallic Catalysis
219
transition metal Oxo species: exploring the potential energy surfaces. Chem Eur J
26:3080–3089. https://doi.org/10.1002/chem.201904314
58. Cramer CJ (2004) Essentials of computational chemistry: theories and models.2nd edn. Wiley,
New York
59. Becke AD (1988) Density-functional exchange-energy approximation with correct asymptotic
behavior. Phys Rev A 38:3098–3100
60. Perdew JP (1986) Density-functional approximation for the correlation-energy of the inhomogeneous electron-gas. Phys Rev B 33:8822–8824. Erratum: Ibid. 8834, 7406
61. Becke AD (1993) Density-functional thermochemistry. III. The role of exact exchange. J
Chem Phys 98:5648–5652
62. Stephens PJ, Devlin FJ, Chabalowski CF, Frisch MJ (1994) Ab initio calculation of vibrational
absorption and circular dichroism spectra using density functional force fields. J Phys Chem
98:11623–11627
63. Perdew JP, Burke K, Ernzerhof M (1996) Generalized gradient approximations made simple.
Phys Rev Lett 77:3865–3868
64. Swart M, Bickelhaupt FM, Duran M (2010) Popularity polls density functionals. https://www.
marcelswart.eu/dft-poll
65. Paulsen H, Duelund L, Winkler H, Toftlund H, Trautwein AX (2001) Free energy of spincrossover complexes calculated with density functional methods. Inorg Chem 40:2201–2203
66. Kepp KP (2013) Consistent descriptions of metal–ligand bonds and spin-crossover in inorganic chemistry. Coord Chem Rev 257:196–209. https://doi.org/10.1016/j.ccr.2012.04.020
67. Reiher M, Salomon O, Hess BA (2001) Reparameterization of hybrid functionals based on
energy differences of states of different multiplicity. Theor Chem Accounts 107:48–55
68. Reiher M (2002) Theoretical study of the Fe(phen) 2 (NCS) 2 spin-crossover complex with
reparametrized density functionals. Inorg Chem 41:6928–6935
69. Swart M, Ehlers AW, Lammertsma K (2004) Performance of the OPBE exchange-correlation
functional. Mol Phys 102:2467–2474
70. Swart M, Groenhof AR, Ehlers AW, Lammertsma K (2004) Validation of exchangecorrelation functionals for spin states of iron-complexes. J Phys Chem A 108:5479–5483
71. Handy NC, Cohen AJ (2001) Left-right correlation energy. Mol Phys 99(5):403–412
72. Zhang Y, Yang W (1998) Comment on “generalized gradient approximation made simple”.
Phys Rev Lett 80:890. https://doi.org/10.1103/PhysRevLett.80.890
73. Swart M, Solà M, Bickelhaupt FM (2009) A new all-round DFT functional based on spin
states and S N 2 barriers. J Chem Phys 131:094103
74. Swart M (2013) A new family of hybrid density functionals. Chem Phys Lett 580:166–171.
https://doi.org/10.1016/j.cplett.2013.06.045
75. Tao JM, Perdew JP, Staroverov VN, Scuseria GE (2003) Climbing the density functional
ladder: nonempirical meta- generalized gradient approximation designed for molecules and
solids. Phys Rev Lett 91(14):146401
76. Grimme S (2006) Semiempirical hybrid density functional with perturbative second-order
correlation. J Chem Phys 124(3):034108. https://doi.org/10.1063/1.2148954
77. 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. https://doi.org/10.1002/chem.
201704014
78. Cramer CJ, Truhlar DG (2009) Density functional theory for transition metals and transition
metal chemistry. Phys Chem Chem Phys 11:10757–10816
79. Mardirossian N, Head-Gordon M (2017) Thirty years of density functional theory in computational chemistry: an overview and extensive assessment of 200 density functionals. Mol
Phys 115:2315–2372. https://doi.org/10.1080/00268976.2017.1333644
80. Cohen AJ, Mori-Sánchez P, Yang W (2012) Challenges for density functional theory. Chem
Rev 112:289–320. https://doi.org/10.1021/cr200107z
Dealing with Spin States in Computational Organometallic Catalysis
219