32
K. P. Kepp
142. Lee C, Yang W, Parr RG (1988) Development of the Colle-Salvetti correlation-energy formula
into a functional of the electron density. Phys Rev B 37:785–789
143. Swart M (2008) Accurate spin-state energies for iron complexes. J Chem Theory Comput
4:2057–2066
144. Swart M, Solà M, Bickelhaupt FM (2009) A new all-round density functional based on spin
states and S N 2 barriers. J Chem Phys 131:94103
145. Jensen K, Ryde U (2003) Theoretical prediction of the Co-C bond strength in cobalamins. J
Phys Chem A 155:7539–7545
146. Kepp KP (2017) Trends in strong chemical bonding in C 2 , CN, CN – , CO, N 2 , NO, NO + , and
O 2 . J Phys Chem A 121:9092–9098
147. Xu X, Zhang W, Tang M, Truhlar DG (2015) Do practical standard coupled cluster calculations
agree better than Kohn-Sham calculations with currently available functionals when compared
to the best available experimental data for dissociation energies of bonds to 3d transition
metals? J Chem Theory Comput 11:2036–2052
148. Ioannidis EI, Kulik HJ (2017) Ligand-field-dependent behavior of meta-GGA exchange in
transition-metal complex spin-state ordering. J Phys Chem A 121:874–884
149. Ghigo G, Roos BO, Malmqvist P-Å (2004) A modified definition of the zeroth-order Hamiltonian in multiconfigurational perturbation theory (CASPT2). Chem Phys Lett 396:142–149
150. Jensen KP, Roos B, Ryde U (2005) O 2 -binding to heme: electronic structure and spectrum of
oxyheme, studied by multiconfigurational methods. J Inorg Biochem 99:45–54
151. Phung QM, Feldt M, Harvey JN, Pierloot K (2018) Toward highly accurate spin state energetics
in first-row transition metal complexes: a combined CASPT2/CC approach. J Chem Theory
Comput 14:2446–2455
152. Pierloot K, Vancoillie S (2006) Relative energy of the high-( 5 T 2g ) and low-( 1 A 1g ) spin states
of [Fe(H 2 O) 6 ] 2+ ,[Fe(NH 3 ) 6 ] 2+ , and [Fe(bpy) 3 ] 2+ : CASPT2 versus density functional theory.
J Chem Phys 125:124303
153. Song S, Kim M-C, Sim E, Benali A, Heinonen O, Burke K (2018) Benchmarks and reliable DFT results for spin gaps of small ligand Fe(II) complexes. J Chem Theory Comput
14:2304–2311
154. Lawson Daku LM, Aquilante F, Robinson TW, Hauser A (2012) Accurate spin-state energetics
of transition metal complexes. 1. CCSD(T), CASPT2, and DFT study of [M(NCH) 6 ] 2+ (M
Fe, Co). J Chem Theory Comput 8:4216–4231
155. Kepenekian M, Robert V, Le Guennic B, De Graaf C (2009) Energetics of [Fe(NCH) 6 ] 2+ via
CASPT2 calculations: a spin-crossover perspective. J Comput Chem 30:2327–2333
156. Fumanal M, Wagner LK, Sanvito S, Droghetti A (2016) Diffusion Monte Carlo perspective
on the spin-state energetics of [Fe(NCH) 6 ] 2+ . J Chem Theory Comput 12:4233–4241
157. Peverati R, Truhlar DG (2014) Quest for a universal density functional: the accuracy of density
functionals across a broad spectrum of databases in chemistry and physics. Philos Trans R
Soc Lond A Math Phys Eng Sci 372:20120476
158. Medvedev MG, Bushmarinov IS, Sun J, Perdew JP, Lyssenko KA (2017) Density functional
theory is straying from the path toward the exact functional. Science 355:49–52
159. Kepp KP (2017) Comment on “Density functional theory is straying from the path toward the
exact functional”. Science 356:496–497
160. Isley WC III, Zarra S, Carlson RK, Bilbeisi RA, Ronson TK, Nitschke JR, Gagliardi L, Cramer
CJ (2014) Predicting paramagnetic 1 H NMR chemical shifts and state-energy separations in
spin-crossover host–guest systems. Phys Chem Chem Phys 16:10620–10628
161. Ioannidis EI, Kulik HJ (2015) Towards quantifying the role of exact exchange in predictions
of transition metal complex properties. J Chem Phys 143:34104
162. Coskun D, Jerome SV, Friesner RA (2016) Evaluation of the performance of the B3LYP,
PBE0, and M06 DFT functionals, and DBLOC-corrected versions, in the calculation of redox
potentials and spin splittings for transition metal containing systems. J Chem Theory Comput
12:1121–1128
163. Verma P, Varga Z, Klein JEMN, Cramer CJ, Que 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
K. P. Kepp
142. Lee C, Yang W, Parr RG (1988) Development of the Colle-Salvetti correlation-energy formula
into a functional of the electron density. Phys Rev B 37:785–789
143. Swart M (2008) Accurate spin-state energies for iron complexes. J Chem Theory Comput
4:2057–2066
144. Swart M, Solà M, Bickelhaupt FM (2009) A new all-round density functional based on spin
states and S N 2 barriers. J Chem Phys 131:94103
145. Jensen K, Ryde U (2003) Theoretical prediction of the Co-C bond strength in cobalamins. J
Phys Chem A 155:7539–7545
146. Kepp KP (2017) Trends in strong chemical bonding in C 2 , CN, CN – , CO, N 2 , NO, NO + , and
O 2 . J Phys Chem A 121:9092–9098
147. Xu X, Zhang W, Tang M, Truhlar DG (2015) Do practical standard coupled cluster calculations
agree better than Kohn-Sham calculations with currently available functionals when compared
to the best available experimental data for dissociation energies of bonds to 3d transition
metals? J Chem Theory Comput 11:2036–2052
148. Ioannidis EI, Kulik HJ (2017) Ligand-field-dependent behavior of meta-GGA exchange in
transition-metal complex spin-state ordering. J Phys Chem A 121:874–884
149. Ghigo G, Roos BO, Malmqvist P-Å (2004) A modified definition of the zeroth-order Hamiltonian in multiconfigurational perturbation theory (CASPT2). Chem Phys Lett 396:142–149
150. Jensen KP, Roos B, Ryde U (2005) O 2 -binding to heme: electronic structure and spectrum of
oxyheme, studied by multiconfigurational methods. J Inorg Biochem 99:45–54
151. Phung QM, Feldt M, Harvey JN, Pierloot K (2018) Toward highly accurate spin state energetics
in first-row transition metal complexes: a combined CASPT2/CC approach. J Chem Theory
Comput 14:2446–2455
152. Pierloot K, Vancoillie S (2006) Relative energy of the high-( 5 T 2g ) and low-( 1 A 1g ) spin states
of [Fe(H 2 O) 6 ] 2+ ,[Fe(NH 3 ) 6 ] 2+ , and [Fe(bpy) 3 ] 2+ : CASPT2 versus density functional theory.
J Chem Phys 125:124303
153. Song S, Kim M-C, Sim E, Benali A, Heinonen O, Burke K (2018) Benchmarks and reliable DFT results for spin gaps of small ligand Fe(II) complexes. J Chem Theory Comput
14:2304–2311
154. Lawson Daku LM, Aquilante F, Robinson TW, Hauser A (2012) Accurate spin-state energetics
of transition metal complexes. 1. CCSD(T), CASPT2, and DFT study of [M(NCH) 6 ] 2+ (M
Fe, Co). J Chem Theory Comput 8:4216–4231
155. Kepenekian M, Robert V, Le Guennic B, De Graaf C (2009) Energetics of [Fe(NCH) 6 ] 2+ via
CASPT2 calculations: a spin-crossover perspective. J Comput Chem 30:2327–2333
156. Fumanal M, Wagner LK, Sanvito S, Droghetti A (2016) Diffusion Monte Carlo perspective
on the spin-state energetics of [Fe(NCH) 6 ] 2+ . J Chem Theory Comput 12:4233–4241
157. Peverati R, Truhlar DG (2014) Quest for a universal density functional: the accuracy of density
functionals across a broad spectrum of databases in chemistry and physics. Philos Trans R
Soc Lond A Math Phys Eng Sci 372:20120476
158. Medvedev MG, Bushmarinov IS, Sun J, Perdew JP, Lyssenko KA (2017) Density functional
theory is straying from the path toward the exact functional. Science 355:49–52
159. Kepp KP (2017) Comment on “Density functional theory is straying from the path toward the
exact functional”. Science 356:496–497
160. Isley WC III, Zarra S, Carlson RK, Bilbeisi RA, Ronson TK, Nitschke JR, Gagliardi L, Cramer
CJ (2014) Predicting paramagnetic 1 H NMR chemical shifts and state-energy separations in
spin-crossover host–guest systems. Phys Chem Chem Phys 16:10620–10628
161. Ioannidis EI, Kulik HJ (2015) Towards quantifying the role of exact exchange in predictions
of transition metal complex properties. J Chem Phys 143:34104
162. Coskun D, Jerome SV, Friesner RA (2016) Evaluation of the performance of the B3LYP,
PBE0, and M06 DFT functionals, and DBLOC-corrected versions, in the calculation of redox
potentials and spin splittings for transition metal containing systems. J Chem Theory Comput
12:1121–1128
163. Verma P, Varga Z, Klein JEMN, Cramer CJ, Que 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