-
4
-
-
0001220452
-
-
Siggel, M. R. F.; Thomas, D. T.; Streitwieser, A. J. Mol. Struct. (THEOCHEM) 1988, 165, 309.
-
(1988)
J. Mol. Struct. (THEOCHEM)
, vol.165
, pp. 309
-
-
Siggel, M.R.F.1
Thomas, D.T.2
Streitwieser, A.3
-
5
-
-
0002618632
-
-
Siggel, M. R. F.; Thomas, D. T.; Saethre, L. J. J. Am. Chem. Soc. 1988, 110, 91.
-
(1988)
J. Am. Chem. Soc.
, vol.110
, pp. 91
-
-
Siggel, M.R.F.1
Thomas, D.T.2
Saethre, L.J.3
-
6
-
-
0000520465
-
-
Siggel, M. R. F.; Streitwieser, A.; Thomas, D. T. J. Am. Chem. Soc. 1988, 110, 8022.
-
(1988)
J. Am. Chem. Soc.
, vol.110
, pp. 8022
-
-
Siggel, M.R.F.1
Streitwieser, A.2
Thomas, D.T.3
-
8
-
-
33845279448
-
-
Thomas, D. T.; Carroll, T. X.; Siggel, M. R. F. J. Org. Chem. 1988, 53, 1812.
-
(1988)
J. Org. Chem.
, vol.53
, pp. 1812
-
-
Thomas, D.T.1
Carroll, T.X.2
Siggel, M.R.F.3
-
12
-
-
0001514067
-
-
Chandrasekar, J.; Andrade, J. C.; Schleyer, P. V. R. J. Am. Chem. Soc. 1981, 103, 5609.
-
(1981)
J. Am. Chem. Soc.
, vol.103
, pp. 5609
-
-
Chandrasekar, J.1
Andrade, J.C.2
Schleyer, P.V.R.3
-
13
-
-
0001869946
-
-
Schaefer III, H., Ed.; Plenum: New York
-
Dunnins, T. H.; Hay, P. J. In Modern Theoretical Chemistry; Schaefer III, H., Ed.; Plenum: New York, 1977; Vol. 3, p 1.
-
(1977)
Modern Theoretical Chemistry
, vol.3
, pp. 1
-
-
Dunnins, T.H.1
Hay, P.J.2
-
16
-
-
33845376022
-
-
Gao, J.; Garner, D. S.; Jorgensen, W. L. J. Am. Chem. Soc. 1988, 108, 4784.
-
(1988)
J. Am. Chem. Soc.
, vol.108
, pp. 4784
-
-
Gao, J.1
Garner, D.S.2
Jorgensen, W.L.3
-
17
-
-
0003698548
-
-
Bowers, M. T., Ed.; Academic Press: New York
-
Bartmess, J. E.; McGiver, R. T. In Gas Phase Ion Chemistry; Bowers, M. T., Ed.; Academic Press: New York, 1979; Vol. 2.
-
(1979)
Gas Phase Ion Chemistry
, vol.2
-
-
Bartmess, J.E.1
McGiver, R.T.2
-
18
-
-
11944259183
-
-
Taft, R. W.; Koppel, I. A.; Topsom, R. D.; Anvia, F. J. Am. Chem. Soc. 1990, 112, 2047.
-
(1990)
J. Am. Chem. Soc.
, vol.112
, pp. 2047
-
-
Taft, R.W.1
Koppel, I.A.2
Topsom, R.D.3
Anvia, F.4
-
19
-
-
0342425405
-
-
Floriano, W. B.; Blaszkowski, S. R.; Nascimento, M. A. C. J. Mol. Struct. (THEOCHEM) 1995, 335, 51.
-
(1995)
C. J. Mol. Struct. (THEOCHEM)
, vol.335
, pp. 51
-
-
Floriano, W.B.1
Blaszkowski, S.R.2
Nascimento, M.A.3
-
23
-
-
35949007326
-
-
Bielscowsky, C. E.; Nascimento, M. A. C.; Hollauer, E. Phys. Rev. A 1992, 45, 7942.
-
(1992)
Phys. Rev. A
, vol.45
, pp. 7942
-
-
Bielscowsky, C.E.1
Nascimento, M.A.C.2
Hollauer, E.3
-
25
-
-
33748487475
-
-
Silveira, E., Ed.; World Scientific: River Edge, NJ
-
Nascimento, M. A. C. In Collision Processes of Ion, Positron, Electron and Photon Beams with Matter, Silveira, E., Ed.; World Scientific: River Edge, NJ, 1992; p 247.
-
(1992)
Collision Processes of Ion, Positron, Electron and Photon Beams with Matter
, pp. 247
-
-
Nascimento, M.A.C.1
-
26
-
-
0039305856
-
-
Schaefer III, H., Ed.; Plenum: New York
-
Bobrowicz, F. B.; Goddard III, W. A. In Modern Theoretical Chemistry; Schaefer III, H., Ed.; Plenum: New York, 1977; Vol. 3, p 79.
-
(1977)
Modern Theoretical Chemistry
, vol.3
, pp. 79
-
-
Bobrowicz, F.B.1
Goddard III, W.A.2
-
27
-
-
11744283687
-
-
Hehre, W. J.; Stewart, R. F.; Pople, J. A. J. Chem. Phys. 1969, 51, 2567.
-
(1969)
J. Chem. Phys.
, vol.51
, pp. 2567
-
-
Hehre, W.J.1
Stewart, R.F.2
Pople, J.A.3
-
28
-
-
0347170005
-
-
Hehre, W. J.; Ditchfield, R.; Pople, J. A. J. Chem. Phys. 1972, 56, 2257.
-
(1972)
J. Chem. Phys.
, vol.56
, pp. 2257
-
-
Hehre, W.J.1
Ditchfield, R.2
Pople, J.A.3
-
32
-
-
33748477979
-
-
The energy lowering of a configuration is defined as the difference in energy when a configuration is deleted from the full configurational list without reoptimizing the coefficients of the remaining configurations
-
The energy lowering of a configuration is defined as the difference in energy when a configuration is deleted from the full configurational list without reoptimizing the coefficients of the remaining configurations.
-
-
-
-
34
-
-
84986468508
-
-
(b) Woods, R. J.; Khalil, M.; Pell, W.; Moffit, S. H.; Smith, W. H. J. Comput. Chem. 1990, 11, 297.
-
(1990)
J. Comput. Chem.
, vol.11
, pp. 297
-
-
Woods, R.J.1
Khalil, M.2
Pell, W.3
Moffit, S.H.4
Smith, W.H.5
-
38
-
-
0003955395
-
-
Oxford University Press: New York
-
Coulson, C. A. Valence, 2nd ed.; Oxford University Press: New York, 1961.
-
(1961)
Valence, 2nd Ed.
-
-
Coulson, C.A.1
-
40
-
-
33751158553
-
-
Behrens, S.; Koster, A. M.; Jug, K. J. Ors. Chem. 1994, 59, 2546.
-
(1994)
J. Ors. Chem.
, vol.59
, pp. 2546
-
-
Behrens, S.1
Koster, A.M.2
Jug, K.3
-
41
-
-
0001734964
-
-
With this particular choice, the GMS wave function becomes equivalent to the RGVB wave function. See: Voter, A.; Goddard III, W. A. Chem. Phys. 1981, 57, 253.
-
(1981)
Chem. Phys.
, vol.57
, pp. 253
-
-
Voter, A.1
Goddard III, W.A.2
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