Some considerations on the proper use of computational tools in transition metal chemistry

Inorganica Chimica Acta

Volumn 361, Issue 14-15, 2008, Pages 3820-3831

  Bencini, Alessandro ^a  

^a UNIVERSITY OF FLORENCE   (Italy)

Author keywords

Ab initio; Computational chemistry; DFT; EPR; Molecular magnetism; Transition metals

Indexed keywords

CALCULATIONS; COMPUTATIONAL CHEMISTRY; METAL COMPLEXES; PARAMAGNETIC RESONANCE; QUANTUM CHEMISTRY; TRANSITION METAL COMPOUNDS;

AB INITIO; COMPUTATIONAL QUANTUM CHEMISTRY; COMPUTATIONAL TOOLS; MOLECULAR MAGNET; MOLECULAR MAGNETISM; SPECTROSCOPIC PROPERTY; TRANSITION METAL CHEMISTRY;

TRANSITION METALS;

EID: 49549112522     PISSN: 00201693     EISSN: None     Source Type: Journal    
DOI: 10.1016/j.ica.2008.03.076     Document Type: Review

References (219)

1. Figgis B.N., and Hitchman M.A. Ligand Field Theory and its Applications (2000), Wiley
2. Bencini A., and Gatteschi D. J. Phys. Chem. 80 (1976) 2126
3. Banci L., Bencini A., Benelli C., Gatteschi D., and Zanchini C. Struct. Bond. 52 (1982) 37
4. Bencini A., Benelli C., and Gatteschi D. Coord. Chem. Rev. 60 (1984) 131
5. Bencini A., Ciofini I., and Uytterhoeven M.G. Inorg. Chim. Acta 274 (1998) 90
6. Jensen F. Introduction to Computational Chemistry. 2nd ed. (2006), John Wiley & Sons
7. Bloch C. Nucl. Phys. 6 (1958) 329
8. Abragam A., and Bleaney B. Electron Paramagnetic Resonance of Transition Ions (1970), Clarendon Press, Oxford
9. Soliverez C.E. J. Phys. C: Solid State Phys. 2 (1969) 2161
10. Malrieu J.-P., and Maynau D. J. Am. Chem. Soc. 104 (1982) 3021
11. Maynau D., Said M., and Malrieu J.-P. J. Am. Chem. Soc. 105 (1983) 5244
12. Stevens K.W.H. In: Willett R.D., Gatteschi D., and Kahn O. (Eds). Magneto-Structural Correlations in Exchange Coupled Systems (1985), Reidel Publishing Company, Dordrecht 105
13. Dugdale D.E. J. Phys.: Condens. Matter 5 (1993) 7837
14. Blanco J.A., and Prida Pidal V.M. Eur. J. Phys. 16 (1995) 195
15. Moreira I.de.P.R., Suaud N., Guihéry N., Malrieu J.-P., Caballol R., Bofill J.M., and Illas F. Phys. Rev. B 66 (2002) 134430
16. Bencini A., and Gatteschi D. Electron Paramagnetic Resonance Spectroscopy. In: Solomon E.I., and Lever A.B.P. (Eds). Inorganic Electronic Structure and Spectroscopy vol. I (1999), John Wiley & Sons 93
17. Journaux Y., Kahn O., Morgenstern-Badarau I., Galy J., Jaud J., Bencini A., and Gatteschi D. J. Am. Chem. Soc. 107 (1985) 6305
18. A. Bencini, D. Gatteschi, in: G.A. Melson, B.N. Figgis (Eds.), Transition Metal Chemistry, vol. 8, Marcel Dekker, New York, 1982, p. 1.
19. Bencini A., and Gatteschi D. EPR of Exchange Coupled Systems (1990), Springer-Verlag, Berlin, Heidelberg
20. Slater J.C. Phys. Rev. 81 (1951) 385
21. Slater J.C. Quantum Theory of Molecules and Solids: The Self-Consistent Field for Molecules and Solids vol. 4 (1974), McGraw-Hill, New York
22. Bencini A., and Gatteschi D. J. Am. Chem. Soc. 105 (1983) 5535
23. Bencini A., and Gatteschi D. J. Am. Chem. Soc. 108 (1986) 5763
24. R.D. Willett, D. Gatteschi, O. Kahn (Eds.), Magneto-Structural Correlations in Exchange Coupled Systems, Reidel Publishing Company, Dordrecht, 1985, pp. 105.
25. Springborg M. Methods of Electronic-Structure Calculations: From Molecules to Solids (2000), Wiley Series in Theoretical Chemistry
26. Griffith J.S. The Theory of Transition Metal Ions (1961), Cambridge at the University Press
27. Orgel L.E. An Introduction to Transition Metal Chemistry, Ligand Field Theory (1966), John Wiley & Sons, New York
28. Bencini A., and Gatteschi D. Inorg. Chim. Acta 31 (1978) 11
29. Gerloch M., and McMeeking R.F. J. Chem. Soc., Dalton Trans. (1975) 2443
30. Bencini A., and Gatteschi D. J. Magn. Reson. 34 (1979) 653
31. Bencini A., and Gatteschi D. Comment. Inorg. Chem. 4 (1985) 99
32. Neese F., Petrenko T., Ganyushin D., and Olbrich G. Coord. Chem. Rev. 251 (2007) 288
33. McWeeny R., and Sutcliffe B.T. Methods of Molecular Quantum Mechanics (1969), Academic Press
34. Parr R.G., and Yang W. Density-Functional Theory of Atoms and Molecules (1989), Oxford University Press
35. Koch W., and Holthausen M.C. A Chemist's Guide to Density Functional Theory (2001), Wiley-VCH
36. Geerling P., De Proft F., and Langenaeker W. Coord. Chem. Rev. 103 (2003) 1793
37. In: Sen K.D. (Ed). Reviews in Modern Quantum Chemistry vols. I and II (2002), World Scientific, Singapore
38. Chermette H. Coord. Chem. Rev. 180 (1998) 699
39. Ziegler T. Chem. Rev. 91 (1991) 651
40. Hohenberg P.C., and Kohn W. Phys. Rev. B 136 (1964) 864
41. Kohn W., and Sham L.J. Phys. Rev. A 140 (1965) 1133
42. Görling A. Phys. Rev. A 59 (1999) 3359
43. Nagy A. Int. J. Quantum Chem. 70 (1998) 681
44. Nagy A. Phys. Rev. A 57 (1998) 1672
45. Görling A. Phys. Rev. A 54 (1996) 3912
46. Sousa S.F., Fernandes P.A., and Ramos M.J. J. Phys. Chem. A 111 (2007) 10439
47. Zein S., Borshch S.A., Fleurat-Lessard P., Casida M.E., and Chermette H. J. Chem. Phys. 126 (2007) 014105
48. Addicoat M.A., Buntine M.A., Metha G.F., Gilbert A.T.B., and Gill P.M.W. J. Phys. Chem. A 111 (2007) 2625
49. Proynov E., and Kong J. J. Chem. Theory Comput. 3 (2007) 746
50. Madsen G.K.H. Phys. Rev. B 75 (2007) 195108
51. Cohen A.J., Mori-Sánchez P., and Yang W. J. Chem. Phys. 127 (2007) 034101
52. Zhou B., and Wang Y.A. Int. J. Quantum Chem. 107 (2007) 2995
53. Becke A.D., and Johnson E.R. J. Chem. Phys. 127 (2007) 124108
54. Zhao Y., and Truhlar D.G. Acc. Chem. Res. 41 (2008) 157
55. Chen J.-L., Sun Y.-L., Wu K.-J., and Hu W.-P. J. Phys. Chem. A 112 (2008) 1064
56. Zhao Y., and Truhlar D.G. J. Chem. Phys. 124 (2006) 224105
57. Becke A.D. J. Chem. Phys. 122 (2005) 064101
58. Calaminici P., Janetzko F., Köster A.M., Mejia-Olvera R., and Zuniga-Gutierrez B. J. Chem. Phys. 126 (2007) 044108
59. Arvizu G.L., and Calaminici P. J. Chem. Phys. 126 (2007) 194102
60. Jensen F.J. Chem. Phys. 115 (2001) 9113
61. Jensen F.J. Chem. Phys. 116 (2002) 3502
62. Jensen F.J. Chem. Phys. 116 (2002) 7372
63. Jensen F.J. Chem. Phys. 117 (2002) 9234
64. Jensen F.J. Chem. Phys. 118 (2003) 2459
65. Jensen F.J., and Helgaker T.J. Chem. Phys. 121 (2004) 3462
66. Janak J.F. Phys. Rev. B 18 (1978) 7165
67. Ziegler T., and Rauk A. Theor. Chim. Acta 46 (1978) 1
68. Schipper P.R.T., Gritsenko O.V., and Baerends E.J. Theor. Chem. Acc. 99 (1998) 329
69. Ziegler T., Rauk A., and Baerends E.J. Theor. Chim. Acta 43 (1977) 261
70. von Barth U. Phys. Rev. A 20 (1979) 1693
71. Daul C.A. Int. J. Quantum Chem. 52 (1994) 867
72. Daul C.A., Doclo K.G., and Stü ckl A.C. In: Chong D.P. (Ed). Recent Advances in Density Functional Theory, Part II (1997), World Scientific, Singapore 61
73. Mineva T., Goursot A., and Daul C.A. Chem. Phys. Lett. 350 (2001) 147
74. Borel A., and Daul C.A. J. Mol. Struct.: THEOCHEM 762 (2006) 93
75. Atanasov M., Daul C.A., and Rauzy C. Struct. Bond. 106 (2004) 97
76. Marques M.A.L., Ulrich C.A., Nagueira F., Rubio A., Burke K., and Gross E.K.U. Time-Dependent Density Functional Theory, Lecture Notes in Physics vol. 706 (2006), Springer, Berlin
77. Grimme S. In: Lipkowitz K.B., and Boyd D.B. (Eds). Reviews in Computational Chemistry vol. 20 (2004), Wiley-VCH, New York 153
78. Dierksen M., and Grimme S. J. Phys. Chem. A 108 (2004) 10225
79. Sala F.D., and Görling A. Int. J. Quantum Chem. 91 (2003) 131
80. Zhao Y., and Truhlar D.G. J. Phys. Chem. A 110 (2007) 13126
81. Vahtras O., and Rinkevicius Z. J. Chem. Phys. 126 (2007) 114101
82. Grimme S., and Neese F. J. Chem. Phys. 127 (2007) 154116
83. LaBute M.X., Kulkarni R.V., Endres R.G., and Cox D.L. J. Phys. Chem. 116 (2002) 3681
84. Bour. Chem. Phys. Lett. 345 (2001) 331
85. Bencini A., Carbonera C., and Totti F. Chem. Eur. J. 10 (2004) 1472
86. Neumann R., Bobes R.H., and Handy N. Mol. Phys. 87 (1996) 1
87. Borowski P., Jordan K., Nichols J., and Nachtigall P. Theor. Chem. Acc. 99 (1998) 135
88. Grimme S., and Waletzke M. J. Chem. Phys. 111 (1999) 5645
89. Wu W., and Shaik S. Chem. Phys. Lett. 301 (1999) 37
90. Pollet R., Savin A., Leininger T., and Stoll H. J. Chem. Phys. 116 (2002) 1250
91. Gräfenstein J., and Cremer D. Mol. Phys. 103 (2005) 279
92. Kusakabe K., Suzuki N., Yamanaka S., and Yamaguchi K. J. Phys.: Condens. Matter 19 (2007) 445009
93. Ukai T., Nakata K., Yamanaka S., Takada T., and Yamaguchi K. Mol. Phys. 105 (2007) 2667
94. Wu Q., Cheng C.-L., and Van Voorhis T. J. Chem. Phys. 127 (2007) 164119
95. Kahn O. Molecular Magnetism (1993), VCH Publisher, New York
96. Decurtins S., Gũtlich P., Köhler C.P., Spiering H., and Hauser A. Chem. Phys. Lett. 105 (1984) 1
97. Decurtins S., Gütlich P., Köhler C.P., and Spiering H. J. Chem. Soc., Chem. Commun. (1985) 430
98. Decurtins S., Gütlich P., Hasselbach K.M., Hauser A., and Spiering H. Inorg. Chem. 24 (1985) 2174
99. Hauser A., Gütlich P., and Spiering H. Inorg. Chem. 25 (1986) 4245
100. Hauser A., Jeftić J., Romstedt H., Hinek R., and Spiering H. Coord. Chem. Rev. 190-192 (1999) 471
101. Ando H., Nakao Y., Sato H., and Sakai S. J. Phys. Chem. A 111 (2007) 5515
102. Pierpont C.G. Coord. Chem. Rev. 216-217 (2001) 99
103. Dei A., Gatteschi D., Sangregorio C., and Sorace L. Acc. Chem. Res. 37 (2004) 827
104. Sato O., Cui A., Matsuda R., Tao J., and Hayami S. Acc. Chem. Res. 40 (2007) 361
105. Sessoli R., Gatteschi D., Caneschi A., and Novak M.A. Nature 115 (1993) 1804
106. Lis T. Acta Crystallogr. Sect. B: Struct. Crystallogr. Cryst. Chem. 36 (1980) 2042
107. Friedman J.R., Sarachik M.P., Tejada J., and Ziolo R. Phys. Rev. Lett. 76 (1996) 3830
108. Thomas L., Lionti F., Ballou R., Gatteshi D., Sessoli R., and Barbara B. Nature (London) 383 (1996) 145
109. Itoh K., and Kinoshita M. Molecular Magnetism, New Magnetic Materials (2000), Gordon and Breach Science Pub., Tokyo
110. Fink K., Wang C., and Staemmler V. Inorg. Chem. 38 (1999) 3847
111. Illas F., Moreira I.d.P.R., de Graaf C., and Barone V. Theor. Chem. Acc. 104 (2000) 265
112. Castell O., and Caballol R. Inorg. Chem. 38 (1999) 668
113. Cabrero J., de Graaf C., Bordas E., Caballol R., and Malrieu J.-P. Chem. Eur. J. 9 (2003) 2307
114. Calzado C.J., and Malrieu J.-P. Phys. Rev. B 69 (2004) 094435
115. Bordas E., Caballol R., and de Graaf C. Chem. J. Mol. Struct.: THEOCHEM 727 (2005) 173
116. Wang M., Wang B., and Chen Z.C. J. Mol. Struct.: THEOCHEM 816 (2007) 103
117. Bleaney B. Proc. Phys. Soc., Lond. Sect. A 205 (1959) 135
118. Koster G.F., and Statz H. Phys. Rev. 113 (1959) 445
119. McGavin D.G., Tennant W.C., and Weil J.A. J. Magn. Reson. 87 (1990) 92
120. Stevens K.W.H. Rev. Mod. Phys. 25 (1953) 166
121. Kanamori J. In: Rado G.T., and Suhl H. (Eds). Magnetism vol. 1 (1963), Academic Press, New York 127
122. Dzialozshinsky I. J. Phys. Chem. Solids 4 (1958) 241
123. Moryia T. In: Rado G.T., and Suhl H. (Eds). Magnetism vol. 1 (1963), Academic Press, New York 86
124. Bencini A., and Gatteschi D. Mol. Phys. 47 (1982) 161
125. Bencini A., and Gatteschi D. Mol. Phys. 54 (1985) 969
126. Bo ča R. Coord. Chem. Rev. 248 (2004) 757
127. Neese F. J. Chem. Phys. 127 (2007) 164112
128. Zein S., Duboc C., Lubitz W., and Neese F. Inorg. Chem. 47 (2008) 134
129. Pederson M.R., and Khanna S.N. Phys. Rev. B 60 (1999) 9566
130. Kortus J., Pederson M.R., Baruah T., Bernstein N., and Hellberg C.S. Polyhedron 22 (2003) 1871
131. Ribas-Arino J., Baruah T., and Pederson M.R. J. Chem. Phys. 123 (2005) 044303
132. Takeda R., Mitsuo S., Yamanaka S., and Yamaguchi K. Polyhedron 24 (2005) 2238
133. Ribas-Arino J., Baruah T., and Pederson M.R. J. Am. Chem. Soc. 128 (2006) 9497
134. Brush S.G. Rev. Mod. Phys. 39 (1967) 883
135. Wolf W.P. Brazilian J. Phys. 30 (2000) 794
136. Losee D.B., McElearney J.N., Shankle G.E., Carlin R.L., Creswell P.J., and Robinson W.T. Phys. Rev. B 8 (1973) 2185
137. Foner S., Frankel R.B., Reiff W.M., Wong H., and Long G.J. J. Chem. Phys. 68 (1978) 4781
138. Borras-Almenar J.J., Clemente-Juan J.M., Coronado E., and Tsukerblat B.S. Inorg. Chem. 38 (1999) 6081
139. Hegetschweiler K., Morgenstern B., Zubieta J., Hagrman P.J., Lima N., Sessoli R., and Totti F. Angew. Chem., Int. Ed. 43 (2004) 3436
140. Noodleman L., and Norman Jr. J.G. J. Chem. Phys. 70 (1979) 4903
141. Noodleman L. J. Chem. Phys. 74 (1981) 5737
142. Becke A.D. J. Chem. Phys. 98 (1993) 5648
143. Noodleman L., Peng C.Y., Case D.A., and Mouesca J.M. Coord. Chem. Rev. 144 (1995) 199
144. Noodleman L., and Davidson E.R. Chem. Phys. 109 (1986) 131
145. Soda T., Kitagawa Y., Onishi T., Takano Y., Shigeta Y., Nagao H., Yoshioka Y., and Yamaguchi K. Chem. Phys. Lett. 319 (2000) 223
146. Illas F., Moreira I.d.P.R., de Coen C., and Barone V. Theor. Chem. Acc. 104 (2000) 265
147. Ciofini I., Daul C.A., and Bencini A. In: Barone V., Bencini A., and Fantucci P. (Eds). Recent Advances in DFT Methods vol. 1 (2002), World Scientific, Singapore 106 Part III
148. Daul C.A., Ciofini I., and Bencini A. In: Sen K.D. (Ed). Reviews of Modern Quantum Chemistry vol. II (2002), World Scientific, Singapore 1247
149. Here we refer to the number of (i, j) couples of magnetic centers. This number can be further reduced by considering only adjacent magnetic centers. This is not usually a good choice, since experimentalists found that long-range interactions can significantly ameliorate the fitting of the magnetic data. Typical examples are linear, or almost linear, trimers and tetramers in which the interactions between the extremes of the chains are usually included.
150. Bencini A., Dei A., Sangregorio C., Totti F., and Vaz M.G.F. Inorg. Chem. 42 (2003) 8065
151. Bencini A., Daul C.A., Dei A., Mariotti F., Lee H., Shultz D.A., and Sorace L. Inorg. Chem. 40 (2001) 1582
152. Adamo C., Barone V., Bencini A., Totti F., and Ciofini I. Inorg. Chem. 38 (1999) 1996
153. A. Bencini, F. Totti, in preparation.
154. Miralles J., Daudey J.-P., and Caballol R. Chem. Phys. Lett. 198 (1992) 555
155. Miralles J., Daudey J.P., Caballol R., and Malrieu J.P. Chem. Phys. 172 (1993) 33
156. Castell O., and Caballol R. Inorg. Chem. 38 (1999) 668
157. Cabrero J., Ben Amor N., de Graaf C., Illas F., and Caballol R. J. Phys. Chem. A 104 (2000) 9983
158. Calzado C.J., Cabrero J., Malrieu J.-P., and Caballol R. J. Chem. Phys. 116 (2002) 2728
159. Bordas E., Caballol R., and de Graaf C. J. Mol. Struct.: THEOCHEM 727 (2005) 173
160. Bastardis R., Guihéry N., and de Graaf C. Phys. Rev. B 76 (2007) 132412
161. Ruiz E., Cano J., Alvarez S., and Alemany P. J. Comput. Chem. 20 (1999) 1391
162. Albonico C., and Bencini A. Inorg. Chem. 27 (1988) 1934
163. Szabo A., and Ostlund N.S. Modern Quantum Chemistry (1996), Dover Publications
164. In the absence of spin contamination from excited states the expected value is S(S + 1).
165. Soda T., Kitagawa Y., Onishi T., Takano Y., Shigeta Y., Nagao H., Yoshioka Y., and Yamaguchi K. Chem. Phys. Lett. 319 (2000) 223
166. Ruiz E., Alvarez S., Cano J., and Polo V. J. Chem. Phys. 123 (2005) 164110
167. Adamo C., Barone V., Bencini A., Broer R., Filatov M., Harrison N.M., Illas F., Malrieu J.P., and Moreira I.d.P.R. J. Chem. Phys. 124 (2006) 107101
168. Sorkin A., Iron M.A., and Truhlar D.G. J. Chem. Theory Comput. 4 (2008) 307 and references therein
169. Reiher M. Faraday Discuss. 135 (2007) 97 and references therein
170. Cabrero J., Calzado C.J., Maynau D., Caballol R., and Malrieu J.-P. J. Phys. Chem. A 106 (2002) 8146
171. Noodleman L., Case D.A., and Sontum S.F. J. Chim. Phys. 86 (1989) 743
172. Moreira I.de.P.R., and Illas F. Phys. Chem. Chem. Phys. 8 (2006) 1645
173. Bencini A., Totti F., Daul C.A., Doclo K., Fantucci P., and Barone V. Inorg. Chem. 36 (1997) 5022
174. Ovchinnikov A.A., and Labanovski J.K. Phys. Rev. A 53 (1996) 3946
175. Bencini A., and Tottti F. Int. J. Quantum Chem. 101 (2005) 819
176. Cano J., Costa R., Alvarez S., and Ruiz E. J. Chem. Theory Comput. 3 (2007) 782
177. F. Totti, A. Bencini, in: CECAM Workshop, Lyon, 2006.
178. Bencini A., and Totti F. Inorg. Chim. Acta 361 (2008) 4153
179. Harris E.A., and Owen J. Phys. Rev. Lett. 11 (1963) 9
180. Rodbell D.S., Jacob I.S., Owen J., and Harris E.A. Phys. Rev. Lett. 11 (1963) 10
181. Dacre P.D., and McWeeny R. Proc. Roy. Soc. Lond. A 317 (1970) 435
182. Falk U., Furrer A., Kjems J.K., and Güdel H.U. Phys. Rev. Lett. 52 (1984) 1336
183. Falk U., Furrer A., G ü del H.U., and Kjems J.K. Phys. Rev. Lett. 56 (1986) 1956
184. Honda Y., Kuramoto Y., and Watanabe T. Phys. Rev. B 47 (1993) 11329
185. Blanco J.A., and Prida Pidal V.M. Eur. J. Phys. 16 (1995) 195
186. Moreira I.de.P.R., Suaud N., Guihéry N., Malrieu J.-P., Caballol R., Bofill J.M., and Illas F. Phys. Rev. B 66 (2002) 134430
187. Calzado C.J., and Malrieu J.-P. Eur. Phys. J. B 21 (2001) 375
188. Calzado C.J., de Graaf C., Bordas E., Caballol R., and Malrieu J.-P. Phys. Rev. B 67 (2003) 132409
189. Moreira I.d.P.R., Calzado C.J., Malrieu J.-P., and Illas F. Phys. Rev. Lett. 97 (2006) 087003
190. Shoji M., Koizumi K., Kitagawa Y., Kawakami T., Yamanaka S., Okumura M., and Yamaguchi K. Chem. Phys. Lett. 432 (2006) 343
191. O'Brien T.A., and O'Callaghan J.J. Chem. Theor. Comput. 3 (2007) 1275
192. Neese F. J. Chem. Phys. 115 (2001) 11080 and references therein
193. Neese F. Int. J. Quantum Chem. 83 (2001) 104
194. Neese F. J. Phys. Chem. A 105 (2001) 4290 and references therein
195. Neese F. J. Chem. Phys. 118 (2003) 3939 and references therein
196. van Lenthe E., Wormer P.E.S., and van der Avoird A. J. Chem. Phys. 107 (1997) 2488
197. van Lenthe E., van der Avoird A., Hagen W.R., and Reijerse E.J. J. Phys. Chem. A 104 (2000) 2070
198. van Lenthe E., van der Avoird A., and Wormer P.E.S. J. Chem. Phys. 108 (1998) 4783
199. Hess B.A., Marian C.M., Wahlgren U., and Gropen O. Chem. Phys. Lett. 251 (1996) 365
200. Malkina O.L., Vaara J., Schimmelpfenning B., Munzarova M., Malkin V., and Kaupp M. J. Am. Chem. Soc. 122 (2000) 9206
201. Koseki S., Schmidt M.W., and Gordon M.S. J. Phys. Chem. 96 (1992) 10768
202. Schreckenbach G., and Ziegler T. J. Phys. Chem. A 101 (1997) 3388
203. London F. J. Phys. Radium 8 (1937) 397
204. Ditchfield R. Mol. Phys. 27 (1974) 789
205. Kutzelnigg W. Isr. J. Chem. 19 (1980) 193
206. Unpublished results from our laboratory.
207. Szilagyi R.K., Metz M., and Solomon E.I. J. Phys. Chem. 106 (2002) 2994
208. Odashima M.M., and Capelle K. J. Chem. Phys. 127 (2007) 054106
209. Miralles J., Daudey J.-P., and Caballol R. Chem. Phys. Lett. 198 (1992) 555
210. te Velde G., Bickelhaupt F.M., van Gisbergen S.J.A., Fonseca Guerra C., Baerends E.J., Snijders J.G., and Ziegler T. J. Comput. Chem. 22 (2001) 931
211. Fonseca Guerra C., Snijders J.G., te Velde G., and Baerends E.J. Theor. Chem. Acc. 99 (1998) 391
212. Becke A.D. Phys. Rev. A 38 (1988) 3098
213. Perdew J.P. Phys. Rev. B 33 (1986) 8822
214. Erratum:. Perdew J.P. Phys. Rev. B 34 (1986) 7406
215. orca Version 2.6, Developed by Frank Neese, Bonn University.
216. Becke A.D. J. Chem. Phys. 98 (1993) 1372 98 (1993) 5648
217. Lee C., Yang W., and Parr R.G. Phys. Rev. B 37 (1988) 785
218. Neese F. Inorg. Chim. Acta 337C (2002) 181
219. Schäfer A., Huber C., and Ahlrichs R. J. Chem. Phys. 100 (1994) 5829