-
5
-
-
85033833593
-
-
note
-
1(r,r′) which yields ρ(r) as its diagonal element.
-
-
-
-
6
-
-
0020091378
-
-
Bader, R. F. W.; Tang, T.-H.; Tal, Y.; Biegler-König, F. W. J. Am. Chem. Soc. 1982, 104, 946.
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Bader, R.F.W.1
Tang, T.-H.2
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Biegler-König, F.W.4
-
10
-
-
0000639673
-
-
Erhardt, C.; Ahlrichs, R. Theor. Chim. Acta 1985, 68, 231. Since some unreliable BE data based on dissociation energies have been used in their work (e.g., ethene and acetylene), the reported low mean deviation of 6.4 kcal/mol seems questionable.
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(1985)
Theor. Chim. Acta
, vol.68
, pp. 231
-
-
Erhardt, C.1
Ahlrichs, R.2
-
14
-
-
0020793405
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-
Bader, R. F. W.; Lee, T. S.; Cremer, D.; Kraka, E. J. Am. Chem. Soc. 1983, 105, 5061.
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-
Bader, R.F.W.1
Lee, T.S.2
Cremer, D.3
Kraka, E.4
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15
-
-
85033841820
-
-
note
-
4
-
-
-
-
17
-
-
85033850017
-
-
note
-
2x so that their values correspond to -G(r).
-
-
-
-
21
-
-
0345491105
-
-
Lee, C.; Yang, W.; Parr, R. G. Phys. Rev. B 1988, 137, 785.
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(1988)
Phys. Rev. B
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, pp. 785
-
-
Lee, C.1
Yang, W.2
Parr, R.G.3
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22
-
-
33751048337
-
-
b) values are lower by ≈5% compared to HF-SCF data. Furthermore, the HF-SCF bond path curvatures in the strained molecules are larger by a factor of ≈1.5, which is partly attributed to the incorrect short bond lengths. For a comparison of HF-SCF, CI, and DFT charge densities, see: Wang, J.; Shi, Z.; Boyd, R. J.; Gonzalez, C. A. J. Phys. Chem. 1994, 98, 6988.
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Wang, J.1
Shi, Z.2
Boyd, R.J.3
Gonzalez, C.A.4
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23
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26344435738
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Schäfer, A.; Horn, H.; Ahlrichs, R. J. Chem. Phys. 1992, 97, 2571.
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Schäfer, A.1
Horn, H.2
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4243539377
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Ahlrichs, R.; Bär, M.; Häser, M.; Horn, H.; Kölmel, C. Chem. Phys. Lett. 1989, 162, 165. Treutler, O.; Ahlrichs, R. J. Chem. Phys. 1995, 102, 346.
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Ahlrichs, R.1
Bär, M.2
Häser, M.3
Horn, H.4
Kölmel, C.5
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28
-
-
4243402296
-
-
Ahlrichs, R.; Bär, M.; Häser, M.; Horn, H.; Kölmel, C. Chem. Phys. Lett. 1989, 162, 165. Treutler, O.; Ahlrichs, R. J. Chem. Phys. 1995, 102, 346.
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Treutler, O.1
Ahlrichs, R.2
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29
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84986513726
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Biegler-König, F. W.; Bader, R. F. W.; Tang, T.-H. J. Comput. Chem. 1982, 3, 317.
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Biegler-König, F.W.1
Bader, R.F.W.2
Tang, T.-H.3
-
31
-
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85033835593
-
-
note
-
8
-
-
-
-
33
-
-
85033871066
-
-
note
-
Indirect effects of nonbonded interactions are included through the deformation of the charge density.
-
-
-
-
34
-
-
85033837962
-
-
note
-
e = 1.437 Å, BE(calcd) = 37.2 kcal/mol).
-
-
-
-
35
-
-
85033848446
-
-
note
-
A set of diffuse sp-basis functions (α = 0.034) has been added to the TZP basis in this case.
-
-
-
-
36
-
-
0001767684
-
-
Hirota, E.; Saito, S.; Endo, Y. J. Chem. Phys. 1979, 71, 1183.
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Hirota, E.1
Saito, S.2
Endo, Y.3
-
39
-
-
85033862480
-
-
note
-
The term bond strain energy is somewhat misleading in this case (the strain originates from the topology of the carbon skeleton) but is used for consistency throughout.
-
-
-
-
41
-
-
0001389432
-
-
Loerzer, T.; Machinek, R.; Lüttke, W.; Franz, L. H.; Malsch, K.-D.; Maier, G. Angew. Chem. 1984, 96, 967.
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Loerzer, T.1
Machinek, R.2
Lüttke, W.3
Franz, L.H.4
Malsch, K.-D.5
Maier, G.6
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44
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0010590703
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Schulman, J. M.; Sabio, M. L.; Disch, R. L. J. Am. Chem. Soc. 1983, 105, 743.
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Schulman, J.M.1
Sabio, M.L.2
Disch, R.L.3
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45
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0038558457
-
-
Billups, W. E.; Chow, W. Y.; Leavell, K. H.; Lewis, E. S.; Margrave, J. L.; Sass, R. L.; Sieh, J. J.; Werness, P. G.; Wood, J. L. J. Am. Chem. Soc. 1973, 95, 7878.
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Billups, W.E.1
Chow, W.Y.2
Leavell, K.H.3
Lewis, E.S.4
Margrave, J.L.5
Sass, R.L.6
Sieh, J.J.7
Werness, P.G.8
Wood, J.L.9
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