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85033058503
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In the cases that we have checked, the reaction or activation energy changes between using the MP2 rather than the DFT optimized geometries are on the order of 0.1 kcal/mol
-
In the cases that we have checked, the reaction or activation energy changes between using the MP2 rather than the DFT optimized geometries are on the order of 0.1 kcal/mol.
-
-
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33
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85033064936
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-
note
-
The GAUSSIAN 92 DFT code includes two different VWN functionals, one with the fit of the local correlation energy to the Ceperley-Alder Monte Carlo data (Ref. 32) and the other to RPA results. For the reactions considered here, the reaction and activation energies obtained with the two VWN functionals agree to 0.9 kcal/mol. We report only the results obtained with the fit to the RPA data, because essentially all LSD calculations done with the GAUSSIAN 92 program and reported in the literature have used this functional.
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38
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33751157732
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P. J. Stephens, F. J. Devlin, C. F. Chabalowski, and M. J. Frisch, J. Phys. Chem. 98, 11623 (1994).
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Singh, D.J.6
Fiolhais, C.7
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44
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85033067836
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Gaussian Inc., Pittsburgh
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GAUSSIAN 92, M. J. Frisch, G. W. Trucks, H. B. Schlegel, P. M. W. Gill, B. G. Johnson, M. W. Wong, J. B. Foresman, M. A. Robb, M. Head-Gordon, E. S. Replogle, R. Gomperts, J. L. Andres, K. Raghavachari, J. S. Binkley, C. Gonzalez, R. L. Martin, D. J. Fox, D. J. Defrees, J. Baker, J. J. P. Stewart, and J. A. Pople (Gaussian Inc., Pittsburgh, 1992).
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Robb, M.A.8
Head-Gordon, M.9
Replogle, 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.J.17
Defrees, D.J.18
Baker, J.19
Stewart, J.J.P.20
Pople, J.A.21
more..
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47
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26844534384
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49
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84986468715
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55
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85033050523
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-
note
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2) is only about 1.3 kcal/mol, which is much smaller than the average error in the atomization energies themselves.
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-
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-
56
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85033049546
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The DZP basis set for the Si atoms is generated by adding a d function with exponent 0.45 to the DZ basis set of Ref, 50
-
The DZP basis set for the Si atoms is generated by adding a d function with exponent 0.45 to the DZ basis set of Ref, 50.
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-
-
-
58
-
-
85033046352
-
-
note
-
The triple-ζ double-polarization function basis set is derived from the DZ basis set of Ref. 50 as follows: (1) the outer valence s function is uncontracted, (2) the p function with exponent 0.0885 is replaced by two p functions with exponents 0.186317 and 0.065432 (from Ref. 46), and (3) two d functions with exponents 0.6 and 0.2 are added.
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60
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Curtiss, L.A.1
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Deutsch, P.W.3
Pople, J.A.4
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