-
6
-
-
0041967827
-
-
1g orbital in a square-planar structure, and therefore they prefer to be tetrahedral rather than square planar.
-
1g orbital in a square-planar structure, and therefore they prefer to be tetrahedral rather than square planar.
-
-
-
-
8
-
-
33847797672
-
-
Collins J.B., Dill J.D., Jemmis E.D., Apeloig Y., Schleyer P.v.R., Seegger R., Pople J.A. J. Am. Chem. Soc. 98:1976;5419.
-
(1976)
J. Am. Chem. Soc.
, vol.98
, pp. 5419
-
-
Collins, J.B.1
Dill, J.D.2
Jemmis, E.D.3
Apeloig, Y.4
Schleyer, P.V.R.5
Seegger, R.6
Pople, J.A.7
-
9
-
-
33847085831
-
-
Krogh-Jespersen M.-B., Chandrasekhar J., Würthwein E.-U., Collins J.B., Schleyer P.v.R. J. Am. Chem. Soc. 102:1980;2263.
-
(1980)
J. Am. Chem. Soc.
, vol.102
, pp. 2263
-
-
Krogh-Jespersen, M.-B.1
Chandrasekhar, J.2
Würthwein, E.-U.3
Collins, J.B.4
Schleyer, P.V.R.5
-
11
-
-
0042969582
-
-
ij), termed quadratic force constant, are the second derivatives of the potential energy with respect to mass-weighted cartesian displacements, evaluated at the equilibrium nuclear configuration.
-
ij), termed quadratic force constant, are the second derivatives of the potential energy with respect to mass-weighted cartesian displacements, evaluated at the equilibrium nuclear configuration.
-
-
-
-
12
-
-
84986533756
-
-
Pepper M.J.M., Shavitt I., Schleyer P.v.R., Glukhovtsev M.N., Janoschek R., Quack M. J. Comput. Chem. 16:1995;207.
-
(1995)
J. Comput. Chem.
, vol.16
, pp. 207
-
-
Pepper, M.J.M.1
Shavitt, I.2
Schleyer, P.V.R.3
Glukhovtsev, M.N.4
Janoschek, R.5
Quack, M.6
-
22
-
-
0000765007
-
-
Priestley N.D., Floss H.D., Froland W.A., Lipscomb J.D., Williams P.G., Morimoto H. J. Am. Chem. Soc. 114:1992;7561.
-
(1992)
J. Am. Chem. Soc.
, vol.114
, pp. 7561
-
-
Priestley, N.D.1
Floss, H.D.2
Froland, W.A.3
Lipscomb, J.D.4
Williams, P.G.5
Morimoto, H.6
-
23
-
-
0030993949
-
-
Valentine A.M., Wilkinson B., Liu K.E., Komar-Panicucci S., Priestley N.D., Williams P.G., Morimoto H., Floss H.G., Lippard S.J. J. Am. Chem. Soc. 119:1997;1818.
-
(1997)
J. Am. Chem. Soc.
, vol.119
, pp. 1818
-
-
Valentine, A.M.1
Wilkinson, B.2
Liu, K.E.3
Komar-Panicucci, S.4
Priestley, N.D.5
Williams, P.G.6
Morimoto, H.7
Floss, H.G.8
Lippard, S.J.9
-
30
-
-
0034728629
-
-
Dunietz B.D., Beachy M.D., Cao Y., Whittington D.A., Lippard S.J., Friesner R.A. J. Am. Chem. Soc. 122:2000;2828.
-
(2000)
J. Am. Chem. Soc.
, vol.122
, pp. 2828
-
-
Dunietz, B.D.1
Beachy, M.D.2
Cao, Y.3
Whittington, D.A.4
Lippard, S.J.5
Friesner, R.A.6
-
41
-
-
0030614503
-
-
Shu L., Nesheim J.C., Kauffmann K., Münck E., Lipscomb J.D., Que L. Jr. Science. 275:1997;515.
-
(1997)
Science
, vol.275
, pp. 515
-
-
Shu, L.1
Nesheim, J.C.2
Kauffmann, K.3
Münck, E.4
Lipscomb, J.D.5
Que L., Jr.6
-
42
-
-
0034692380
-
-
Ogliaro F., Harris N., Cohen S., Filatov M., de Visser S.P., Shaik S. J. Am. Chem. Soc. 122:2000;8977.
-
(2000)
J. Am. Chem. Soc.
, vol.122
, pp. 8977
-
-
Ogliaro, F.1
Harris, N.2
Cohen, S.3
Filatov, M.4
De Visser, S.P.5
Shaik, S.6
-
43
-
-
0034595865
-
-
Harris N., Cohen S., Filatov M., Ogliaro F., Shaik S. Angew. Chem. Int. Ed. Engl. 39:2000;2003.
-
(2000)
Angew. Chem. Int. Ed. Engl.
, vol.39
, pp. 2003
-
-
Harris, N.1
Cohen, S.2
Filatov, M.3
Ogliaro, F.4
Shaik, S.5
-
50
-
-
1542474070
-
Chemical Applications of Density-Functional Theory
-
in: B.B. Laird, R.B. Ross, T. Ziegler (Eds.), American Chemical Society, Washington, DC
-
J. Baker, M. Muir, J. Andzelm, A. Schemer, in: B.B. Laird, R.B. Ross, T. Ziegler (Eds.), Chemical Applications of Density-Functional Theory, ACS Symposium Series 629, American Chemical Society, Washington, DC, 1996.
-
(1996)
ACS Symposium Series
, vol.629
-
-
Baker, J.1
Muir, M.2
Andzelm, J.3
Schemer, A.4
-
54
-
-
0004133516
-
-
Gaussian Inc., Pittsburgh, PA
-
M.J. Frisch, G.W. Trucks, H.B. Schlegel, P.M.W. Gill, B.G. Johnson, M.A. Robb, J.R. Cheeseman, T.A. Keith, G.A. Petersson, J.A. Montgomery, K. Raghavachari, M.A. Al-Laham, V.G. Zakrzewski, J.V. Ortiz, J.B. Foresman, J. Cioslowski, B.B. Stefanov, A. Nanayakkara, M. Challacombe, C.Y. Peng, P.Y. Ayala, W. Chen, M.W. Wong, J.L. Andres, E.S. Replogle, R. Gomperts, R.L. Martin, D.J. Fox, J.S. Binkley, D.J. Defrees, J. Baker, J.J.P. Stewart, M. Head-Gordon, C. Gonzalez, J.A. Pople, GAUSSIAN 94, Gaussian Inc., Pittsburgh, PA, 1995.
-
(1995)
GAUSSIAN 94
-
-
Frisch, M.J.1
Trucks, G.W.2
Schlegel, H.B.3
Gill, P.M.W.4
Johnson, B.G.5
Robb, M.A.6
Cheeseman, J.R.7
Keith, T.A.8
Petersson, G.A.9
Montgomery, J.A.10
Raghavachari, K.11
Al-Laham, M.A.12
Zakrzewski, V.G.13
Ortiz, J.V.14
Foresman, J.B.15
Cioslowski, J.16
Stefanov, B.B.17
Nanayakkara, A.18
Challacombe, M.19
Peng, C.Y.20
Ayala, P.Y.21
Chen, W.22
Wong, M.W.23
Andres, J.L.24
Replogle, E.S.25
Gomperts, R.26
Martin, R.L.27
Fox, D.J.28
Binkley, J.S.29
Defrees, D.J.30
Baker, J.31
Stewart, J.J.P.32
Head-Gordon, M.33
Gonzalez, C.34
Pople, J.A.35
more..
-
58
-
-
0004314105
-
-
Cornell University, Ithaca, New York
-
G.A. Landrum, YAeHMOP, Yet Another extended Hückel Molecular Orbital Package, version 2.0, Cornell University, Ithaca, New York, 1997.
-
(1997)
YAeHMOP, Yet Another Extended Hückel Molecular Orbital Package, Version 2.0
-
-
Landrum, G.A.1
-
62
-
-
0000005510
-
-
Musaev D.G., Morokuma K., Koga N., Ngyen K., Gordon M.S., Cundari T.R. J. Phys. Chem. 97:1993;11435.
-
(1993)
J. Phys. Chem.
, vol.97
, pp. 11435
-
-
Musaev, D.G.1
Morokuma, K.2
Koga, N.3
Ngyen, K.4
Gordon, M.S.5
Cundari, T.R.6
|