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For H, C: Dunning, T. H. J. Chem. Phys. 1971, 55, 716-723. For Si: McLean, A. D.; Chandler, G. S. J. Chem. Phys. 1980, 72, 5639-5648. For Ti: Wachters, A. J. H. J. Chem. Phys. 1970, 52, 1033-1036. This has been extended to triple-ζ quality by using d functions (developed by: Rappe, A. K.; Smedley, T. A.; Goddard, W. A., III J. Phys. Chem. 1981, 55, 2607-2611), deleting Wachters' most diffuse s function ζ= 0.0333, adding an s function with ζ= 0.209 to better describe the 3s-4s region, and adding two p functions ζ= 0.1506 and 0.0611 to allow for a 4p.
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Dunning, T.H.1
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11
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0141509423
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For H, C: Dunning, T. H. J. Chem. Phys. 1971, 55, 716-723. For Si: McLean, A. D.; Chandler, G. S. J. Chem. Phys. 1980, 72, 5639-5648. For Ti: Wachters, A. J. H. J. Chem. Phys. 1970, 52, 1033-1036. This has been extended to triple-ζ quality by using d functions (developed by: Rappe, A. K.; Smedley, T. A.; Goddard, W. A., III J. Phys. Chem. 1981, 55, 2607-2611), deleting Wachters' most diffuse s function ζ= 0.0333, adding an s function with ζ= 0.209 to better describe the 3s-4s region, and adding two p functions ζ= 0.1506 and 0.0611 to allow for a 4p.
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McLean, A.D.1
Chandler, G.S.2
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12
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0005867244
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For H, C: Dunning, T. H. J. Chem. Phys. 1971, 55, 716-723. For Si: McLean, A. D.; Chandler, G. S. J. Chem. Phys. 1980, 72, 5639-5648. For Ti: Wachters, A. J. H. J. Chem. Phys. 1970, 52, 1033-1036. This has been extended to triple-ζ quality by using d functions (developed by: Rappe, A. K.; Smedley, T. A.; Goddard, W. A., III J. Phys. Chem. 1981, 55, 2607-2611), deleting Wachters' most diffuse s function ζ= 0.0333, adding an s function with ζ= 0.209 to better describe the 3s-4s region, and adding two p functions ζ= 0.1506 and 0.0611 to allow for a 4p.
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Wachters, A.J.H.1
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13
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0001249985
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For H, C: Dunning, T. H. J. Chem. Phys. 1971, 55, 716-723. For Si: McLean, A. D.; Chandler, G. S. J. Chem. Phys. 1980, 72, 5639-5648. For Ti: Wachters, A. J. H. J. Chem. Phys. 1970, 52, 1033-1036. This has been extended to triple-ζ quality by using d functions (developed by: Rappe, A. K.; Smedley, T. A.; Goddard, W. A., III J. Phys. Chem. 1981, 55, 2607-2611), deleting Wachters' most diffuse s function ζ= 0.0333, adding an s function with ζ= 0.209 to better describe the 3s-4s region, and adding two p functions ζ= 0.1506 and 0.0611 to allow for a 4p.
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Rappe, A.K.1
Smedley, T.A.2
Goddard III, W.A.3
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14
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84920295186
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note
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d = 0.388.
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17
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84893169025
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The general atomic and molecular electronic structure system
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Schmidt, M. W.; Baldridge, K. K.; Boatz, J. A.; Elbert, S. T.; Gordon, M. S.; Jensen, J. H.; Koseki, S.; Matsunaga, N.; Nguyen, K. A.; Su, S.; Windus, T. L.; Dupuis, M.; Montgomery, J. A., Jr. The general atomic and molecular electronic structure system. J. Comput. Chem. 1993, 14, 1347-1363.
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Schmidt, M.W.1
Baldridge, K.K.2
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Elbert, S.T.4
Gordon, M.S.5
Jensen, J.H.6
Koseki, S.7
Matsunaga, N.8
Nguyen, K.A.9
Su, S.10
Windus, T.L.11
Dupuis, M.12
Montgomery Jr., J.A.13
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18
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84902786792
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Gaussian Inc.: Pittsburgh, PA
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Gaussian 92 rev C, Frisch, M. J.; Trucks, G. W.; Head-Gordon, M.; Gill, P. M. W.; Wong, M. W.; Foresman, J. B.; Johnson, B. G.; Schlegel, H. B.; Robb, M. A.; Replogie, E. S.; Gomperts, R.; Andres, J. L.; Raghavachari, K.; Binkley, J. S.; Gonzalez, C.; Martin, R. L.; Fox, D. L.; Defrees, D. J.; Baker, J.; Stewart, J. P.; Pople, J. A.; Gaussian Inc.: Pittsburgh, PA, 1992.
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Gaussian 92 Rev C
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Frisch, M.J.1
Trucks, G.W.2
Head-Gordon, M.3
Gill, P.M.W.4
Wong, M.W.5
Foresman, J.B.6
Johnson, B.G.7
Schlegel, H.B.8
Robb, M.A.9
Replogie, E.S.10
Gomperts, R.11
Andres, J.L.12
Raghavachari, K.13
Binkley, J.S.14
Gonzalez, C.15
Martin, R.L.16
Fox, D.L.17
Defrees, D.J.18
Baker, J.19
Stewart, J.P.20
Pople, J.A.21
more..
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19
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84920295185
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The full set of Cartesian coordinates for each structure available as Supporting Information as well as on the following WWW site: http://www.msg.ameslab.gov/.
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21
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0345991683
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Gordon, M. S.; Gano, D. R.; Binkley, J. S.; Frisch, M. J. J. Am. Chem. Soc. 1986, 108, 2191-2195.
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Gano, D.R.2
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23
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0000277010
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Wagman, D. D.; Evans, W. H.; Parker, V. B.; Schumm, R. H.; Halow, I.; Bailey, S. M.; Churney, K. L.; Nuttall, R. L. J. Phys. Chem. Ref. Data Suppl. 1982, 11, 2.
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Wagman, D.D.1
Evans, W.H.2
Parker, V.B.3
Schumm, R.H.4
Halow, I.5
Bailey, S.M.6
Churney, K.L.7
Nuttall, R.L.8
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24
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33845185280
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Gordon, M.S.1
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