-
2
-
-
78649546695
-
-
1929, 123, 714
-
1929, 123, 714.
-
-
-
-
6
-
-
78649560045
-
-
S = 1 indicates the maximum spin momentum of one magnetic center
-
S = 1 indicates the maximum spin momentum of one magnetic center.
-
-
-
-
7
-
-
51849090175
-
-
Bastardis, R Guihéry, N de Graaf, C. J. Chem. Phys. 2008, 129, 104102
-
(2008)
J. Chem. Phys.
, vol.129
, pp. 104102
-
-
Bastardis, R.1
Guihéry, N.2
De Graaf, C.3
-
9
-
-
77950175033
-
-
Maurice, R Guihéry, N Bastardis, R de Graaf, C. J. Chem. Theory Comput. 2010, 6, 55
-
(2010)
J. Chem. Theory Comput.
, vol.6
, pp. 55
-
-
Maurice, R.1
Guihéry, N.2
Bastardis, R.3
De Graaf, C.4
-
11
-
-
20744453254
-
-
Moreira, I. de P. R Suaud, N Guihéry, N Malrieu, J. P Caballol, R Bofill, J. M Illas, F. Phys. Rev. B 2002, 66, 134430
-
(2002)
Phys. Rev. B
, vol.66
, pp. 134430
-
-
Moreira, I.D.P.R.1
Suaud, N.2
Guihéry, N.3
Malrieu, J.P.4
Caballol, R.5
Bofill, J.M.6
Illas, F.7
-
12
-
-
35748955233
-
-
Bastardis, R Guihéry, N de Graaf, C. Phys. Rev. B 2007, 76, 132412
-
(2007)
Phys. Rev. B
, vol.76
, pp. 132412
-
-
Bastardis, R.1
Guihéry, N.2
De Graaf, C.3
-
13
-
-
54949117223
-
-
Labèguerie, P Boilleau, C Bastardis, R Suaud, N Guihéry, N Malrieu, J. P. J. Chem. Phys. 2008, 129, 154110
-
(2008)
J. Chem. Phys.
, vol.129
, pp. 154110
-
-
Labèguerie, P.1
Boilleau, C.2
Bastardis, R.3
Suaud, N.4
Guihéry, N.5
Malrieu, J.P.6
-
14
-
-
0037011296
-
-
Bera, J. K Dunbar, K. R. Angew. Chem., Int. Ed. 2002, 41, 4453
-
(2002)
Angew. Chem., Int. Ed.
, vol.41
, pp. 4453
-
-
Bera, J.K.1
Dunbar, K.R.2
-
15
-
-
0000678515
-
-
Clérac, R Cotton, F. A Dunbar, K. R Murillo, C. A Pascual, I Wang, X. Inorg. Chem. 1999, 38, 2655
-
(1999)
Inorg. Chem.
, vol.38
, pp. 2655
-
-
Clérac, R.1
Cotton, F.A.2
Dunbar, K.R.3
Murillo, C.A.4
Pascual, I.5
Wang, X.6
-
16
-
-
0037425167
-
-
Berry, J. F Cotton, F. A Daniels, L. M Murillo, C. A Wang, X. Inorg. Chem. 2003, 42, 2418
-
(2003)
Inorg. Chem.
, vol.42
, pp. 2418
-
-
Berry, J.F.1
Cotton, F.A.2
Daniels, L.M.3
Murillo, C.A.4
Wang, X.5
-
17
-
-
0038100167
-
-
Berry, J. F Cotton, F. A Lei, P Lu, T Murillo, C. A. Inorg. Chem. 2003, 42, 3534
-
(2003)
Inorg. Chem.
, vol.42
, pp. 3534
-
-
Berry, J.F.1
Cotton, F.A.2
Lei, P.3
Lu, T.4
Murillo, C.A.5
-
18
-
-
0038102342
-
-
Berry, J. F Cotton, F. A Lu, T Murillo, C. A Wang, X. Inorg. Chem. 2003, 42, 3595
-
(2003)
Inorg. Chem.
, vol.42
, pp. 3595
-
-
Berry, J.F.1
Cotton, F.A.2
Lu, T.3
Murillo, C.A.4
Wang, X.5
-
19
-
-
0037012420
-
-
Berry, J. F Cotton, F. A Daniels, L. M Murillo, C. A. J. Am. Chem. Soc. 2002, 124, 3212
-
(2002)
J. Am. Chem. Soc.
, vol.124
, pp. 3212
-
-
Berry, J.F.1
Cotton, F.A.2
Daniels, L.M.3
Murillo, C.A.4
-
20
-
-
0038037444
-
-
Berry, J. F Cotton, F. A Lu, T Murillo, C. A. Inorg. Chem. 2003, 42, 4425
-
(2003)
Inorg. Chem.
, vol.42
, pp. 4425
-
-
Berry, J.F.1
Cotton, F.A.2
Lu, T.3
Murillo, C.A.4
-
21
-
-
76349119998
-
-
Liu, I. P.-C Wang, W.-Z Peng, S.-M. Chem. Commun. (Cambridge, U. K.) 2009, 4323
-
(2009)
Chem. Commun. (Cambridge, U. K.)
, pp. 4323
-
-
Liu, I.P.-C.1
Wang, W.-Z.2
Peng, S.-M.3
-
22
-
-
0542440928
-
-
Wang, C.-C Lo, W.-C Chou, C.-C Lee, G.-H Chen, J.-M Peng, S.-M. Inorg. Chem. 1998, 37, 4059
-
(1998)
Inorg. Chem.
, vol.37
, pp. 4059
-
-
Wang, C.-C.1
Lo, W.-C.2
Chou, C.-C.3
Lee, G.-H.4
Chen, J.-M.5
Peng, S.-M.6
-
23
-
-
0033550524
-
-
Lai, S.-Y Lin, T.-W Chen, Y.-H Wang, C.-C Lee, G.-H Yang, M.-h Leung, M.-k Peng, S.-M. J. Am. Chem. Soc. 1999, 121, 250
-
(1999)
J. Am. Chem. Soc.
, vol.121
, pp. 250
-
-
Lai, S.-Y.1
Lin, T.-W.2
Chen, Y.-H.3
Wang, C.-C.4
Lee, G.-H.5
Yang, M.-H.6
Leung, M.-K.7
Peng, S.-M.8
-
24
-
-
0742286775
-
-
Lin, S.-Y Chen, I-W. P Chen, C Hsieh, M.-H Yeh, C.-Y Lin, T.-W Chen, Y.-H Peng, S.-M, J. Phys. Chem. B 2004, 108, 959
-
(2004)
J. Phys. Chem. B
, vol.108
, pp. 959
-
-
Lin, S.-Y.1
Chen, I.-W.P.2
Chen, C.3
Hsieh, M.-H.4
Yeh, C.-Y.5
Lin, T.-W.6
Chen, Y.-H.7
Peng, S.-M.8
-
25
-
-
33845255259
-
-
Huang, M.-Y Yeh, C.-Y Lee, G.-H Peng, S.-M. Dalton Trans. 2006, 5683
-
(2006)
Dalton Trans.
, pp. 5683
-
-
Huang, M.-Y.1
Yeh, C.-Y.2
Lee, G.-H.3
Peng, S.-M.4
-
26
-
-
65349097912
-
-
Liu, I. P.-C Chen, C.-F Hua, S.-A Chen, C.-H Wang, H.-T Lee, G.-H Peng, S.-M. Dalton Trans. 2009, 3571
-
(2009)
Dalton Trans.
, pp. 3571
-
-
Liu, I.P.-C.1
Chen, C.-F.2
Hua, S.-A.3
Chen, C.-H.4
Wang, H.-T.5
Lee, G.-H.6
Peng, S.-M.7
-
28
-
-
0001161577
-
-
Miralles, J Daudey, J. P Caballol, R. Chem. Phys. Lett. 1992, 198, 555
-
(1992)
Chem. Phys. Lett.
, vol.198
, pp. 555
-
-
Miralles, J.1
Daudey, J.P.2
Caballol, R.3
-
29
-
-
21144475961
-
-
Miralles, J Castell, O Caballol, R Malrieu, J. P. Chem. Phys. 1993, 172, 33
-
(1993)
Chem. Phys.
, vol.172
, pp. 33
-
-
Miralles, J.1
Castell, O.2
Caballol, R.3
Malrieu, J.P.4
-
31
-
-
0011744621
-
-
Moreira, I. de P. R Illas, F Calzado, C. J Sanz, J. F Malrieu, J.-P Ben Amor, N Maynau, D. Phys. Rev. B 1999, 59, 6593
-
(1999)
Phys. Rev. B
, vol.59
, pp. 6593
-
-
Moreira, I.D.P.R.1
Illas, F.2
Calzado, C.J.3
Sanz, J.F.4
Malrieu, J.-P.5
Ben Amor, N.6
Maynau, D.7
-
32
-
-
0141905212
-
-
Calzado, C. J Evangelisti, S Maynau, D. J. Phys. Chem. A 2003, 107, 7581
-
(2003)
J. Phys. Chem. A
, vol.107
, pp. 7581
-
-
Calzado, C.J.1
Evangelisti, S.2
Maynau, D.3
-
35
-
-
73949151591
-
-
Barone, V Cacelli, I Cimino, P Ferretti, A Monti, S Prampolini, G. J. Phys. Chem. A 2009, 113, 15150
-
(2009)
J. Phys. Chem. A
, vol.113
, pp. 15150
-
-
Barone, V.1
Cacelli, I.2
Cimino, P.3
Ferretti, A.4
Monti, S.5
Prampolini, G.6
-
36
-
-
0030901691
-
-
Ruiz, E Alemany, P Alvarez, S Cano, J. J. Am. Chem. Soc. 1997, 119, 1297
-
(1997)
J. Am. Chem. Soc.
, vol.119
, pp. 1297
-
-
Ruiz, E.1
Alemany, P.2
Alvarez, S.3
Cano, J.4
-
37
-
-
0000161553
-
-
Bencini, A Totti, F Daul, C. A Doclo, K Fantucci, P Barone, V. Inorg. Chem. 1997, 36, 5022
-
(1997)
Inorg. Chem.
, vol.36
, pp. 5022
-
-
Bencini, A.1
Totti, F.2
Daul, C.A.3
Doclo, K.4
Fantucci, P.5
Barone, V.6
-
38
-
-
58149175776
-
-
Nair, N. N Schreiner, E Pollet, R Staemmler, V Marx, D. J. Chem. Theory Comput. 2008, 4, 1174
-
(2008)
J. Chem. Theory Comput.
, vol.4
, pp. 1174
-
-
Nair, N.N.1
Schreiner, E.2
Pollet, R.3
Staemmler, V.4
Marx, D.5
-
39
-
-
27344445340
-
-
Ruiz, E Alvarez, S Cano, J Polo, V. J. Chem. Phys. 2005, 123, 164110
-
(2005)
J. Chem. Phys.
, vol.123
, pp. 164110
-
-
Ruiz, E.1
Alvarez, S.2
Cano, J.3
Polo, V.4
-
40
-
-
5244333730
-
-
Ruiz, E Cano, J Alvarez, S Alemany, P. J. Comput. Chem. 1999, 20, 1391
-
(1999)
J. Comput. Chem.
, vol.20
, pp. 1391
-
-
Ruiz, E.1
Cano, J.2
Alvarez, S.3
Alemany, P.4
-
41
-
-
78649550450
-
-
This corresponds to method B in ref 10
-
This corresponds to method B in ref 10.
-
-
-
-
42
-
-
0038626673
-
-
Revision B 05; Gaussian: Pittsburgh, PA
-
Gaussian 03, Revision B 05; Gaussian: Pittsburgh, PA, 2003.
-
(2003)
Gaussian 03
-
-
-
43
-
-
4243943295
-
-
Perdew, J. P Burke, K Ernzerhof, M. Phys. Rev. Lett. 1996, 77, 3865
-
(1996)
Phys. Rev. Lett.
, vol.77
, pp. 3865
-
-
Perdew, J.P.1
Burke, K.2
Ernzerhof, M.3
-
44
-
-
4944232881
-
-
Perdew, J. P Burke, K Ernzerhof, M. Phys. Rev. Lett. 1997, 78, 1396
-
(1997)
Phys. Rev. Lett.
, vol.78
, pp. 1396
-
-
Perdew, J.P.1
Burke, K.2
Ernzerhof, M.3
-
46
-
-
78649585989
-
-
The DFT optimized Ni-Ni distances are somewhat overestimated, leading to smaller J values
-
The DFT optimized Ni-Ni distances are somewhat overestimated, leading to smaller J values.
-
-
-
-
47
-
-
0037084553
-
-
Calzado, C. J Cabrero, J Malrieu, J. P Caballol, R. J. Chem. Phys. 2002, 116, 2728
-
(2002)
J. Chem. Phys.
, vol.116
, pp. 2728
-
-
Calzado, C.J.1
Cabrero, J.2
Malrieu, J.P.3
Caballol, R.4
-
48
-
-
0141991885
-
-
MOLCAS Version 7.0. Department of Theoretical Chemistry, University of Lund
-
MOLCAS Version 7.0. Department of Theoretical Chemistry, University of Lund: Karlström, G Lindh, R Malmqvist, P.-Å Roos, B. O Ryde, U Veryazov, V Widmark, P.-O Cossi, M Schimmelpfennig, B Neogrady, P; Seijo, L Comput. Mater. Sci. 2003, 28, 222.
-
(2003)
Comput. Mater. Sci.
, vol.28
, pp. 222
-
-
Karlström, G.1
Lindh, R.2
Malmqvist, P.-Å.3
Roos, B.O.4
Ryde, U.5
Veryazov, V.6
Widmark, P.-O.7
Cossi, M.8
Schimmelpfennig, B.9
Neogrady, P.10
Seijo, L.11
-
49
-
-
23844490530
-
-
Roos, B. O Lindh, R Malmqvist, P.-Å Veryazov, V; Widmark, P.-O. J. Phys. Chem. A 2005, 109, 6575.
-
(2005)
J. Phys. Chem. A
, vol.109
, pp. 6575
-
-
Roos, B.O.1
Lindh, R.2
Malmqvist, P.-Å.3
Veryazov, V.4
Widmark, P.-O.5
-
50
-
-
2342519355
-
-
Roos, B. O Lindh, R Malmqvist, P.-Å Veryazov, V Widmark, P.-O. J. Phys. Chem. A 2004, 108, 2851.
-
(2004)
J. Phys. Chem. A
, vol.108
, pp. 2851
-
-
Roos, B.O.1
Lindh, R.2
Malmqvist P.-Å3
Veryazov, V.4
Widmark, P.-O.5
-
51
-
-
0004413314
-
-
Calzado, C. J Malrieu, J. P Cabrero, J Caballol, R. J. Phys. Chem. A 2000, 104, 11636
-
(2000)
J. Phys. Chem. A
, vol.104
, pp. 11636
-
-
Calzado, C.J.1
Malrieu, J.P.2
Cabrero, J.3
Caballol, R.4
-
52
-
-
72449159142
-
-
Barone, V Cacelli, I Ferretti, A Prampolini, G. J. Chem. Phys. 2009, 131, 224103
-
(2009)
J. Chem. Phys.
, vol.131
, pp. 224103
-
-
Barone, V.1
Cacelli, I.2
Ferretti, A.3
Prampolini, G.4
-
54
-
-
0004178241
-
-
Laboratoire de Chimie et de Physique Quantiques, Toulouse University: Toulouse, France
-
Maynau, D Benamor, N Pitarch-Ruiz, J. CASDI Program; Laboratoire de Chimie et de Physique Quantiques, Toulouse University: Toulouse, France, 1999.
-
(1999)
CASDI Program
-
-
Maynau, D.1
Benamor, N.2
Pitarch-Ruiz, J.3
-
56
-
-
77249175322
-
-
Tabookht, Z López, X de Graaf, C. J. Phys. Chem. A 2010, 114, 2028
-
(2010)
J. Phys. Chem. A
, vol.114
, pp. 2028
-
-
Tabookht, Z.1
López, X.2
De Graaf, C.3
-
58
-
-
2442690754
-
-
Kiehl, P Rohmer, M. M Bénard, M. Inorg. Chem. 2004, 43, 3151
-
(2004)
Inorg. Chem.
, vol.43
, pp. 3151
-
-
Kiehl, P.1
Rohmer, M.M.2
Bénard, M.3
-
59
-
-
0034135453
-
-
Peng, S. M Wang, C. C Jang, Y. L Chen, Y. H Li, F. Y Mou, C. Y Leung, M. K. J. Magn. Magn. Mater. 2000, 209, 80
-
(2000)
J. Magn. Magn. Mater.
, vol.209
, pp. 80
-
-
Peng, S.M.1
Wang, C.C.2
Jang, Y.L.3
Chen, Y.H.4
Li, F.Y.5
Mou, C.Y.6
Leung, M.K.7
-
60
-
-
27644508356
-
-
Kitagawa, Y Shoji, M Koizumi, K Kawakami, T Okumura, M Yamaguchi, K. Polyhedron 2005, 24, 2751
-
(2005)
Polyhedron
, vol.24
, pp. 2751
-
-
Kitagawa, Y.1
Shoji, M.2
Koizumi, K.3
Kawakami, T.4
Okumura, M.5
Yamaguchi, K.6
-
61
-
-
35948941314
-
-
Liu, I. P.-C Bénard, M Hasanov, H Chen, I.-W. P Tseng, W. H Fu, M. D Rohmer, M. M Chen, C. H Lee, G. H Peng, S. M. Chem.-Eur. J. 2007, 13, 8667
-
(2007)
Chem.-Eur. J.
, vol.13
, pp. 8667
-
-
Liu, I.P.-C.1
Bénard, M.2
Hasanov, H.3
Chen, I.-W.P.4
Tseng, W.H.5
Fu, M.D.6
Rohmer, M.M.7
Chen, C.H.8
Lee, G.H.9
Peng, S.M.10
-
62
-
-
78649623727
-
-
5 EMAC systems, both containing two S = 1 centers
-
5 EMAC systems, both containing two S = 1 centers.
-
-
-
-
64
-
-
0035107287
-
-
Chermette, H Ciofini, I Mariotti, F Daul, C. J. Chem. Phys. 2001, 114, 1447
-
(2001)
J. Chem. Phys.
, vol.114
, pp. 1447
-
-
Chermette, H.1
Ciofini, I.2
Mariotti, F.3
Daul, C.4
-
65
-
-
9644284505
-
-
Ciofini, I Adamo, C Chermette, H. Chem. Phys. 2005, 309, 67
-
(2005)
Chem. Phys.
, vol.309
, pp. 67
-
-
Ciofini, I.1
Adamo, C.2
Chermette, H.3
-
66
-
-
0141433306
-
-
Ciofini, I Chermette, H Adamo, C. Chem. Phys. Lett. 2003, 380, 12
-
(2003)
Chem. Phys. Lett.
, vol.380
, pp. 12
-
-
Ciofini, I.1
Chermette, H.2
Adamo, C.3
-
67
-
-
53849148258
-
-
López, X Rohmer, X M. M Bénard, M. J. Mol. Struct. 2008, 890, 18
-
(2008)
J. Mol. Struct.
, vol.890
, pp. 18
-
-
López, X.1
Rohmer, X.M.M.2
Bénard, M.3
-
68
-
-
78649607826
-
-
0 states
-
0 states.
-
-
-
|