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44
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26844534384
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The 6-311G(2d,p) basis set used in these studies combined the 6-311G basis set {R. Krishnan, J. S. Binkley, R. Seeger, and J. A. Pople, J. Chem. Phys. 72, 650 (1980)} with primitive polarization functions Ref. 31.
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47
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85033049747
-
-
note
-
The basis set designated as aug-cc-pVDZ* differs from that employed in Refs. 14 and 15 in that the diffuse s function has been omitted from the hydrogen basis set.
-
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48
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0002367580
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edited by P. O. Löwdin Academic, New York
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S. F. Boys, in Quantum Theory of Atoms, Molecules, and the Solid State, edited by P. O. Löwdin (Academic, New York, 1968), p. 253.
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Johnson, B.G.5
Robb, M.A.6
Cheesman, J.R.7
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Petersson, G.A.9
Montgomery, J.A.10
Raghavachari, K.11
Al-Lahman, M.A.12
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Ortiz, J.V.14
Foresman, J.B.15
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Challacombe, M.19
Peng, C.Y.20
Ayala, P.Y.21
Chen, W.22
Wong, M.W.23
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Gomperts, R.26
Martin, R.L.27
Fox, D.J.28
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Defrees, D.J.30
Baker, J.31
Stewart, J.P.32
Head-Gordon, M.33
Gonzalez, C.34
Pople, J.A.35
more..
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50
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85033056748
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MOLPRO 96 is a package of ab initio programs written by H. J. Werner and P. J. Knowles, with contributions from J. Amlof, R. D. Amos, A. Berning, C. Hampel, R. Lindh, W. Meyer, A. Nicklass, P. Palmieri, K. A. Peterson, R. M. Pitzer, H. Stoll, A. J. Stone, and P. R. Taylor
-
MOLPRO 96 is a package of ab initio programs written by H. J. Werner and P. J. Knowles, with contributions from J. Amlof, R. D. Amos, A. Berning, C. Hampel, R. Lindh, W. Meyer, A. Nicklass, P. Palmieri, K. A. Peterson, R. M. Pitzer, H. Stoll, A. J. Stone, and P. R. Taylor.
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51
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0004051319
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Schrodinger Inc.
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M. N. Ringnalda, J.-M. Langlois, R. B. Murphy, N. H. Greely, V. Cortis, T. V. Russo, B. Marten, R. E. Donnelly, Jr., W. T. Pollard, Y. Cao, R. P. Muller, D. J. Mainz, J. R. Wright, G. H. Miller, W. A. Goddard, III, and R. A. Friesner, PS-GVB v2.2, Schrodinger Inc., 1996.
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PS-GVB V2.2
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Ringnalda, M.N.1
Langlois, J.-M.2
Murphy, R.B.3
Greely, N.H.4
Cortis, V.5
Russo, T.V.6
Marten, B.7
Donnelly Jr., R.E.8
Pollard, W.T.9
Cao, Y.10
Muller, R.P.11
Mainz, D.J.12
Wright, J.R.13
Miller, G.H.14
Goddard III, W.A.15
Friesner, R.A.16
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52
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0000668889
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U. Niesar, G. Corongui, E. Clementi, G. R. Kneller, and D. K. Bhattacharya, J. Phys. Chem. 90, 7949 (1990).
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Niesar, U.1
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Kneller, G.R.4
Bhattacharya, D.K.5
-
54
-
-
85033059689
-
-
note
-
2 value is 3 to 4 kcal/mol larger in magnitude than those obtained with the more flexible basis sets.
-
-
-
-
55
-
-
0041690600
-
-
note
-
max corresponds to the l value of the highest angular momentum function in the basis set. This was originally introduced by Klopper [W. Klopper, J. Chem. Phys. 102, 6168 (1995)] and has been previously applied to the water dimer by Xantheas (Ref. 1).
-
-
-
-
56
-
-
4243553426
-
-
The BeckeLYP functional combines Becke's 1988 exchange functional [A. D. Becke, Phys. Rev. A 38, 3098 (1988)] with the Lee-Yang-Parr correlation functional
-
(1988)
Phys. Rev. A
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, pp. 3098
-
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Becke, A.D.1
-
58
-
-
0000189651
-
-
The BeckeSLYP functional combines Becke's 1993 hybrid exchange functional [A. D. Becke J. Chem. Phys. 98, 5648 (1993)]
-
(1993)
J. Chem. Phys.
, vol.98
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-
-
Becke, A.D.1
-
59
-
-
33751157732
-
-
with the LYP correlation functional according to the prescription in: P. J. Stephens, F. J. Devlin, M. J. Frisch, and C. F. Chabalowski, J. Phys. Chem. 98, 11623 (1994).
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(1994)
J. Phys. Chem.
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, pp. 11623
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-
Stephens, P.J.1
Devlin, F.J.2
Frisch, M.J.3
Chabalowski, C.F.4
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64
-
-
33645798481
-
-
W. Jorgensen, J. Chandrasekhar, J. Madura, and R. W. Imprey, J. Am. Chem. Soc. 110, 1675 (1988).
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, pp. 1675
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Jorgensen, W.1
Chandrasekhar, J.2
Madura, J.3
Imprey, R.W.4
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66
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-
84990713772
-
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U. Niesar, G. Corongiu, M.-J. Huang, M. Dupuis, and E. Clementi, Int. J. Quantum Chem. Symp. 23, 421 (1989).
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Niesar, U.1
Corongiu, G.2
Huang, M.-J.3
Dupuis, M.4
Clementi, E.5
-
68
-
-
23244460838
-
-
The Perdew-Wang functional is from, J. P. Perdew, J. A. Chevary, S. H. Vosko, K. A. Jackson, and M. R. Pederson, D. J. Singh, and C. Giolhais, Phys. Rev. B 46, 6671 (1992).
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-
Perdew, J.P.1
Chevary, J.A.2
Vosko, S.H.3
Jackson, K.A.4
Pederson, M.R.5
Singh, D.J.6
Giolhais, C.7
-
69
-
-
5944261746
-
-
The Becke-Perdew functional combines Becke's 1988 exchange functional with Perdew's 1986 correlation functional [J. P. Perdew, Phys. Rev. B 33, 8822 (1986)].
-
(1986)
Phys. Rev. B
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, pp. 8822
-
-
Perdew, J.P.1
-
70
-
-
85033071133
-
-
note
-
The reported BeckeSLYP value was obtained at the MP2/6-31G[2d,p] optimized geometry. Nearly the same BeckeSLYP binding energy is obtained at the MP2/aug-cc-pVDZ* optimized geometry (Ref. 47).
-
-
-
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