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25
41. Taylor DE, Angyan JG, Galli G, Zhang C, Gygi F, Hirao K, Song JW, Rahul K, Anatole
von Lilienfeld O, Podeszwa R, Bulik IW, Henderson TM, Scuseria GE, Toulouse J, Peverati
R, Truhlar DG, Szalewicz K (2016) Blind test of density-functional-based methods on
intermolecular interaction energies. J Chem Phys 145:124105
42. Grimme S, Ehrlich S, Goerigk L (2011) Effect of the damping function in dispersion corrected
density functional theory. J Comput Chem 32:1456–1465
43. 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
44. Wang X, Gensch T, Lerchen A, Daniliuc CG, Glorius F (2017) Cp*Rh(III)/bicyclic olefin
cocatalyzed C–H bond amidation by intramolecular amide transfer. J Am Chem Soc 139:6506–
6512
45. Neufeldt SR, Jimenez-Oses G, Huckins JR, Thiel OR, Houk KN (2015) Pyridine N-Oxide vs
pyridine substrates for Rh(III)-Catalyzed oxidative C–H bond functionalization. J Am Chem
Soc 137:9843–9854
46. Mardirossian N, Head-Gordon M (2016) How accurate are the minnesota density functionals for noncovalent interactions, isomerization energies, thermochemistry, and barrier
heights involving molecules composed of main-group elements? J Chem Theory Comput
12:4303–4325
47. Peverati R, Truhlar DG (2011) M11-L: a local density functional that provides improved
accuracy for electronic structure calculations in chemistry and physics. J Phys Chem Lett
3:117–124
48. Yu S, Tang G, Li Y, Zhou X, Lan Y, Li X (2016) Anthranil: an aminating reagent leading
to bifunctionality for both C(sp(3))-H and C(sp(2))-H under Rhodium(III) Catalysis. Angew
Chem Int Ed 55:8696–8700
49. Lin Y-S, Li G-D, Mao S-P, Chai J-D (2013) Long-range corrected hybrid density functionals
with improved dispersion corrections. J Chem Theory Comput 9:263–272
50. Zheng C, Zheng J, You S-L (2015) A DFT study on Rh-Catalyzed asymmetric dearomatization
of 2-Naphthols initiated with C–H activation: a refined reaction mechanism and origins of
multiple selectivity. ACS Catal 6:262–271
51. Kupka T, Nieradka M, Stachow M, Pluta T, Nowak P, Kjaer H, Kongsted J, Kaminsky J (2012)
Basis set convergence of indirect spin-spin coupling constants in the Kohn-Sham limit for
several small molecules. J Phys Chem A 116:3728–3738
52. Roca-Sabio A, Regueiro-Figueroa M, Esteban-Gómez D, de Blas A, Rodríguez-Blas T, PlatasIglesias C (2012) Density functional dependence of molecular geometries in lanthanide(III)
complexes relevant to bioanalytical and biomedical applications. Comput Theor Chem 999:93–
104
53. Ditchfield R, Hehre WJ, Pople JA (1971) Self-consistent molecular-orbital methods. ix. an
extended gaussian-type basis for molecular-orbital studies of organic molecules. J Chem Phys
54:724–728
54. Heaton-Burgess T, Yang W (2008) Optimized effective potentials from arbitrary basis sets. J
Chem Phys 129:194102–194112
55. Weigend F (2006) Accurate Coulomb-fitting basis sets for H to Rn. Phys Chem Chem Phys
8:1057–1065
56. Huang J, Kertesz M (2004) Intermolecular transfer integrals for organic molecular materials:
can basis set convergence be achieved? Chem Phys Lett 390:110–115
57. Xu X, Truhlar DG (2011) Accuracy of effective core potentials and basis sets for density
functional calculations, including relativistic effects, as illustrated by calculations on arsenic
compounds. J Chem Theory Comput 7:2766–2779
58. Jensen F (2015) Segmented contracted basis sets optimized for nuclear magnetic shielding. J
Chem Theory Comput 11:132–138
59. Eichkorn K, Treutler O, Öhm H, Häser M, Ahlrichs R (1995) Auxiliary basis sets to approximate
Coulomb potentials. Chem Phys Lett 240:283–290
60. Almlöf J, Taylor PR (1987) General contraction of Gaussian basis sets. I. Atomic natural
orbitals for first- and second- row atoms. J Chem Phys 86:4070–4077
25
41. Taylor DE, Angyan JG, Galli G, Zhang C, Gygi F, Hirao K, Song JW, Rahul K, Anatole
von Lilienfeld O, Podeszwa R, Bulik IW, Henderson TM, Scuseria GE, Toulouse J, Peverati
R, Truhlar DG, Szalewicz K (2016) Blind test of density-functional-based methods on
intermolecular interaction energies. J Chem Phys 145:124105
42. Grimme S, Ehrlich S, Goerigk L (2011) Effect of the damping function in dispersion corrected
density functional theory. J Comput Chem 32:1456–1465
43. 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
44. Wang X, Gensch T, Lerchen A, Daniliuc CG, Glorius F (2017) Cp*Rh(III)/bicyclic olefin
cocatalyzed C–H bond amidation by intramolecular amide transfer. J Am Chem Soc 139:6506–
6512
45. Neufeldt SR, Jimenez-Oses G, Huckins JR, Thiel OR, Houk KN (2015) Pyridine N-Oxide vs
pyridine substrates for Rh(III)-Catalyzed oxidative C–H bond functionalization. J Am Chem
Soc 137:9843–9854
46. Mardirossian N, Head-Gordon M (2016) How accurate are the minnesota density functionals for noncovalent interactions, isomerization energies, thermochemistry, and barrier
heights involving molecules composed of main-group elements? J Chem Theory Comput
12:4303–4325
47. Peverati R, Truhlar DG (2011) M11-L: a local density functional that provides improved
accuracy for electronic structure calculations in chemistry and physics. J Phys Chem Lett
3:117–124
48. Yu S, Tang G, Li Y, Zhou X, Lan Y, Li X (2016) Anthranil: an aminating reagent leading
to bifunctionality for both C(sp(3))-H and C(sp(2))-H under Rhodium(III) Catalysis. Angew
Chem Int Ed 55:8696–8700
49. Lin Y-S, Li G-D, Mao S-P, Chai J-D (2013) Long-range corrected hybrid density functionals
with improved dispersion corrections. J Chem Theory Comput 9:263–272
50. Zheng C, Zheng J, You S-L (2015) A DFT study on Rh-Catalyzed asymmetric dearomatization
of 2-Naphthols initiated with C–H activation: a refined reaction mechanism and origins of
multiple selectivity. ACS Catal 6:262–271
51. Kupka T, Nieradka M, Stachow M, Pluta T, Nowak P, Kjaer H, Kongsted J, Kaminsky J (2012)
Basis set convergence of indirect spin-spin coupling constants in the Kohn-Sham limit for
several small molecules. J Phys Chem A 116:3728–3738
52. Roca-Sabio A, Regueiro-Figueroa M, Esteban-Gómez D, de Blas A, Rodríguez-Blas T, PlatasIglesias C (2012) Density functional dependence of molecular geometries in lanthanide(III)
complexes relevant to bioanalytical and biomedical applications. Comput Theor Chem 999:93–
104
53. Ditchfield R, Hehre WJ, Pople JA (1971) Self-consistent molecular-orbital methods. ix. an
extended gaussian-type basis for molecular-orbital studies of organic molecules. J Chem Phys
54:724–728
54. Heaton-Burgess T, Yang W (2008) Optimized effective potentials from arbitrary basis sets. J
Chem Phys 129:194102–194112
55. Weigend F (2006) Accurate Coulomb-fitting basis sets for H to Rn. Phys Chem Chem Phys
8:1057–1065
56. Huang J, Kertesz M (2004) Intermolecular transfer integrals for organic molecular materials:
can basis set convergence be achieved? Chem Phys Lett 390:110–115
57. Xu X, Truhlar DG (2011) Accuracy of effective core potentials and basis sets for density
functional calculations, including relativistic effects, as illustrated by calculations on arsenic
compounds. J Chem Theory Comput 7:2766–2779
58. Jensen F (2015) Segmented contracted basis sets optimized for nuclear magnetic shielding. J
Chem Theory Comput 11:132–138
59. Eichkorn K, Treutler O, Öhm H, Häser M, Ahlrichs R (1995) Auxiliary basis sets to approximate
Coulomb potentials. Chem Phys Lett 240:283–290
60. Almlöf J, Taylor PR (1987) General contraction of Gaussian basis sets. I. Atomic natural
orbitals for first- and second- row atoms. J Chem Phys 86:4070–4077