-
8
-
-
84916935773
-
-
Gaussian, Inc.: Wallingford, CT accessed 10/13/2014
-
Gaussian, Inc.: Wallingford, CT. http://www.gaussian.com (accessed 10/13/2014).
-
-
-
-
9
-
-
79960111937
-
-
(a) Perez-Peralta, N.; Contreras, M.; Tiznado, W.; Stewart, J.; Donald, K. J.; Merino, G. Phys. Chem. Chem. Phys. 2011, 13, 12975-12980.
-
(2011)
Phys. Chem. Chem. Phys.
, vol.13
, pp. 12975-12980
-
-
Perez-Peralta, N.1
Contreras, M.2
Tiznado, W.3
Stewart, J.4
Donald, K.J.5
Merino, G.6
-
10
-
-
84873387003
-
-
(b) Contreras, M.; Osorio, E.; Ferraro, F.; Puga, G.; Donald, K. J.; Harrison, J. G.; Merino, G.; Tiznado, W. Chem. - Eur. J. 2013, 19, 2305-2310.
-
(2013)
Chem. - Eur. J.
, vol.19
, pp. 2305-2310
-
-
Contreras, M.1
Osorio, E.2
Ferraro, F.3
Puga, G.4
Donald, K.J.5
Harrison, J.G.6
Merino, G.7
Tiznado, W.8
-
11
-
-
84916935772
-
-
accessed May 5, 2012
-
Covalent radius. URL http://www.webelements.com/periodicity/covalent-radius/ (accessed May 5, 2012).
-
Covalent Radius
-
-
-
12
-
-
84859061927
-
The ORCA program system
-
Neese, F. The ORCA program system. WIREs Comput. Mol. Sci. 2012, 2, 73-78.
-
(2012)
WIREs Comput. Mol. Sci.
, vol.2
, pp. 73-78
-
-
Neese, F.1
-
13
-
-
26344435738
-
-
Schaefer, A.; Horn, H.; Ahlrichs, R. J. Chem. Phys. 1992, 97, 2571.
-
(1992)
J. Chem. Phys.
, vol.97
, pp. 2571
-
-
Schaefer, A.1
Horn, H.2
Ahlrichs, R.3
-
15
-
-
20644438873
-
-
(a) te Velde, G.; Bickelhaupt, F. M.; van Gisbergen, S. J. A.; Fonseca Guerra, C.; Baerends, E. J.; Snijders, J. G.; Ziegler, T. J. Comput. Chem. 2001, 22, 931.
-
(2001)
J. Comput. Chem.
, vol.22
, pp. 931
-
-
Te Velde, G.1
Bickelhaupt, F.M.2
Van Gisbergen, S.J.A.3
Fonseca Guerra, C.4
Baerends, E.J.5
Snijders, J.G.6
Ziegler, T.7
-
16
-
-
0032221816
-
-
(b) Fonseca Guerra, C.; Snijders, J. G.; te Velde, G.; Baerends, E. J. Theor. Chem. Acc. 1998, 99, 391.
-
(1998)
Theor. Chem. Acc.
, vol.99
, pp. 391
-
-
Fonseca Guerra, C.1
Snijders, J.G.2
Te Velde, G.3
Baerends, E.J.4
-
17
-
-
84855185634
-
-
Vrije Universiteit, Amsterdam, The Netherlands, accessed 10/13/2014
-
(c) ADF, SCM, Theoretical Chemistry, Vrije Universiteit, Amsterdam, The Netherlands, http://www.scm.com (accessed 10/13/2014).
-
Theoretical Chemistry
-
-
ADF1
-
19
-
-
84866184290
-
-
(b) Maia, J. D. C.; Carvalho, G. A. U.; Mangueira, C. P.; Santana, S. R.; Cabral, L. A. F.; Rocha, G. B. J. Chem. Theory Comput. 2012, 8, 3072-3081.
-
(2012)
J. Chem. Theory Comput.
, vol.8
, pp. 3072-3081
-
-
Maia, J.D.C.1
Carvalho, G.A.U.2
Mangueira, C.P.3
Santana, S.R.4
Cabral, L.A.F.5
Rocha, G.B.6
-
20
-
-
84916935771
-
-
XYZ file format is described at the Open Babel Web site accessed 10/13/2014
-
XYZ file format is described at the Open Babel Web site. http:// openbabel.org/docs/2.3.0/FileFormats/XYZ-cartesian-coordinates-format.html (accessed 10/13/2014).
-
-
-
-
22
-
-
84916935770
-
-
accessed 10/13/2014
-
ChemCraft: http://www.chemcraftprog.com (accessed 10/13/2014).
-
-
-
-
23
-
-
84855504761
-
-
Osorio, E.; Villalobos, V.; Santos, J. C.; Donald, K. J.; Merino, G.; Tiznado, W. Chem. Phys. Lett. 2012, 522, 67-71.
-
(2012)
Chem. Phys. Lett.
, vol.522
, pp. 67-71
-
-
Osorio, E.1
Villalobos, V.2
Santos, J.C.3
Donald, K.J.4
Merino, G.5
Tiznado, W.6
-
24
-
-
75749083809
-
-
Gaussian, Inc.: Wallingford, CT
-
Frisch, M. J.; Trucks, G. W.; Schlegel, H. B.; Scuseria, G. E.; Robb, M. A.; Cheeseman, J. R.; Scalmani, G.; Barone, V.; Mennucci, B.; Petersson, G. A.; Nakatsuji, H.; Caricato, M.; Li, X.; Hratchian, H. P.; Izmaylov, A. F.; Bloino, J.; Zheng, G.; Sonnenberg, J. L.; Hada, M.; Ehara, M.; Toyota, K.; Fukuda, R.; Hasegawa, J.; Ishida, M.; Nakajima, T.; Honda, Y.; Kitao, O.; Nakai, H.; Vreven, T.; Montgomery, J. A., Jr.; Peralta, J. E.; Ogliaro, F.; Bearpark, M.; Heyd, J. J.; Brothers, E.; Kudin, K. N.; Staroverov, V. N.; Kobayashi, R.; Normand, J.; Raghavachari, K.; Rendell, A.; Burant, J. C.; Iyengar, S. S.; Tomasi, J.; Cossi, M.; Rega, N.; Millam, N. J.; Klene, M.; Knox, J. E.; Cross, J. B.; Bakken, V.; Adamo, C.; Jaramillo, J.; Gomperts, R.; Stratmann, R. E.; Yazyev, O.; Austin, A. J.; Cammi, R.; Pomelli, C.; Ochterski, J. W.; Martin, R. L.; Morokuma, K.; Zakrzewski, V. G.; Voth, G. A.; Salvador, P.; Dannenberg, J. J.; Dapprich, S.; Daniels, A. D.; Farkas, Ö.; Foresman, J. B.; Ortiz, J. V.; Cioslowski, J.; Fox, D. J. Gaussian 09, Revision A.02; Gaussian, Inc.: Wallingford, CT, 2009.
-
(2009)
Gaussian 09, Revision A.02
-
-
Frisch, M.J.1
Trucks, G.W.2
Schlegel, H.B.3
Scuseria, G.E.4
Robb, M.A.5
Cheeseman, J.R.6
Scalmani, G.7
Barone, V.8
Mennucci, B.9
Petersson, G.A.10
Nakatsuji, H.11
Caricato, M.12
Li, X.13
Hratchian, H.P.14
Izmaylov, A.F.15
Bloino, J.16
Zheng, G.17
Sonnenberg, J.L.18
Hada, M.19
Ehara, M.20
Toyota, K.21
Fukuda, R.22
Hasegawa, J.23
Ishida, M.24
Nakajima, T.25
Honda, Y.26
Kitao, O.27
Nakai, H.28
Vreven, T.29
Montgomery Jr.30
, J.A.31
Peralta, J.E.32
Ogliaro, F.33
Bearpark, M.34
Heyd, J.J.35
Brothers, E.36
Kudin, K.N.37
Staroverov, V.N.38
Kobayashi, R.39
Normand, J.40
Raghavachari, K.41
Rendell, A.42
Burant, J.C.43
Iyengar, S.S.44
Tomasi, J.45
Cossi, M.46
Rega, N.47
Millam, N.J.48
Klene, M.49
Knox, J.E.50
Cross, J.B.51
Bakken, V.52
Adamo, C.53
Jaramillo, J.54
Gomperts, R.55
Stratmann, R.E.56
Yazyev, O.57
Austin, A.J.58
Cammi, R.59
Pomelli, C.60
Ochterski, J.W.61
Martin, R.L.62
Morokuma, K.63
Zakrzewski, V.G.64
Voth, G.A.65
Salvador, P.66
Dannenberg, J.J.67
Dapprich, S.68
Daniels, A.D.69
Farkas, Ö.70
Foresman, J.B.71
Ortiz, J.V.72
Cioslowski, J.73
Fox, D.J.74
more..
-
25
-
-
58649095924
-
-
Donald, K. J.; Hargittai, M.; Hoffmann, R. Chem. - Eur. J. 2009, 15, 158-177.
-
(2009)
Chem. - Eur. J.
, vol.15
, pp. 158-177
-
-
Donald, K.J.1
Hargittai, M.2
Hoffmann, R.3
-
26
-
-
84868531161
-
-
(a) Ruberto, R.; Pastore, G.; Özen, A. S.; Akdeniz, Z.; Tosi, M. P. Eur. Phys. J. D 2012, 66, 229:1-8.
-
(2012)
Eur. Phys. J. D
, vol.66
, pp. 229:1-229:8
-
-
Ruberto, R.1
Pastore, G.2
Özen, A.S.3
Akdeniz, Z.4
Tosi, M.P.5
-
27
-
-
84891826689
-
-
(b) Özen, A. S.; Akdeniz, Z.; Ruberto, R.; Pastore, G.; Tosi, M. P. Phys. Lett. A 2014, 378, 431-433.
-
(2014)
Phys. Lett. A
, vol.378
, pp. 431-433
-
-
Özen, A.S.1
Akdeniz, Z.2
Ruberto, R.3
Pastore, G.4
Tosi, M.P.5
-
30
-
-
84916935769
-
-
Momoh, P. O.; Attah, I. K.; El-Shall, M. S.; Kanters, R. P. F.; Pinski, J.; Abrash, S. A. J. Phys. Chem. A 2014, 118, 8251-8263 DOI: 10.1021/jp5010488.
-
(2014)
J. Phys. Chem. A
, vol.118
, pp. 8251-8263
-
-
Momoh, P.O.1
Attah, I.K.2
El-Shall, M.S.3
Kanters, R.P.F.4
Pinski, J.5
Abrash, S.A.6
-
31
-
-
0035936231
-
-
Maheshwary, S.; Patel, N.; Sathyamurthy, N.; Kulkarni, A. D.; Gadre, S. R. J. Phys. Chem. A 2001, 105, 10525-10537.
-
(2001)
J. Phys. Chem. A
, vol.105
, pp. 10525-10537
-
-
Maheshwary, S.1
Patel, N.2
Sathyamurthy, N.3
Kulkarni, A.D.4
Gadre, S.R.5
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