-
4
-
-
0009513587
-
-
(c) Paulick, W.; Jung, Ch.; Kempka, U.; Sühnel, J.; Gustav, K. J. Mol. Struct. 1981, 85, 235.
-
(1981)
J. Mol. Struct.
, vol.85
, pp. 235
-
-
Paulick, W.1
Jung, Ch.2
Kempka, U.3
Sühnel, J.4
Gustav, K.5
-
12
-
-
0001743926
-
-
(c) Lambert, J. B.; Durham, L. J.; Lepoutere, P.; Roberts, J. D. J. Am. Chem. Soc. 1965, 87, 3896.
-
(1965)
J. Am. Chem. Soc.
, vol.87
, pp. 3896
-
-
Lambert, J.B.1
Durham, L.J.2
Lepoutere, P.3
Roberts, J.D.4
-
13
-
-
37049049042
-
-
Ter Borg, A. P.; Kloosterziel, H.; Van Meurs, N. Proc. Chem. Soc. 1962, 359. Weth, E.; Dreiding, A. S. Proc. Chem. Soc. 1964, 59.
-
(1962)
Proc. Chem. Soc.
, pp. 359
-
-
Ter Borg, A.P.1
Kloosterziel, H.2
Van Meurs, N.3
-
14
-
-
37049058704
-
-
Ter Borg, A. P.; Kloosterziel, H.; Van Meurs, N. Proc. Chem. Soc. 1962, 359. Weth, E.; Dreiding, A. S. Proc. Chem. Soc. 1964, 59.
-
(1964)
Proc. Chem. Soc.
, pp. 59
-
-
Weth, E.1
Dreiding, A.S.2
-
17
-
-
84981778017
-
-
Woodward, R. B.; Hoffmann, R. Angew. Chem., Int. Ed. Engl. 1969, 8, 781.
-
(1969)
Angew. Chem., Int. Ed. Engl.
, vol.8
, pp. 781
-
-
Woodward, R.B.1
Hoffmann, R.2
-
22
-
-
0001144057
-
-
(c) Klärner, K.-G.; Yaslak, S.; Wette, M. Chem. Ber. 1979, 112, 1168.
-
(1979)
Chem. Ber.
, vol.112
, pp. 1168
-
-
Klärner, K.-G.1
Yaslak, S.2
Wette, M.3
-
30
-
-
33847086328
-
-
Hayes, D. M.; Nelson, S. D.; Garland, W. A.; Kollman, P. A. J. Am. Chem. Soc. 1980, 102, 1255.
-
(1980)
J. Am. Chem. Soc.
, vol.102
, pp. 1255
-
-
Hayes, D.M.1
Nelson, S.D.2
Garland, W.A.3
Kollman, P.A.4
-
31
-
-
0008038376
-
-
Skancke, P. N.; Yamashita, K.; Morokuma, K. J. Am. Chem. Soc. 1987, 109, 4157.
-
(1987)
J. Am. Chem. Soc.
, vol.109
, pp. 4157
-
-
Skancke, P.N.1
Yamashita, K.2
Morokuma, K.3
-
33
-
-
0001056308
-
-
Hartz, N.; Prakash, G. K. S.; Olah, G. A. J. Am. Chem. Soc. 1993, 115, 901.
-
(1993)
J. Am. Chem. Soc.
, vol.115
, pp. 901
-
-
Hartz, N.1
Prakash, G.K.S.2
Olah, G.A.3
-
34
-
-
0001536957
-
-
Tang, T.-H.; Lew, C. S. Q.; Cui, Y.-P.; Capon, B.; Csizmadia, I. G. J. Mol. Struct. (THEOCHEM) 1994, 305, 149.
-
(1994)
J. Mol. Struct. (THEOCHEM)
, vol.305
, pp. 149
-
-
Tang, T.-H.1
Lew, C.S.Q.2
Cui, Y.-P.3
Capon, B.4
Csizmadia, I.G.5
-
35
-
-
36449000049
-
-
k are obtained by diagonalization of the F matrix in doubly occupied, singly occupied, and virtual subspaces. Other MROPT methods are generalizations of the MROPT1 method. For details see: Kozlowski, P. M.; Davidson, E. R. J. Chem. Phys. 1994, 100, 3672. Kozlowski, P. M.; Dupuis, M.; Davidson, E. R. J. Am. Chem. Soc. 1995, 117, 774.
-
(1994)
J. Chem. Phys.
, vol.100
, pp. 3672
-
-
Kozlowski, P.M.1
Davidson, E.R.2
-
36
-
-
0001320706
-
-
k are obtained by diagonalization of the F matrix in doubly occupied, singly occupied, and virtual subspaces. Other MROPT methods are generalizations of the MROPT1 method. For details see: Kozlowski, P. M.; Davidson, E. R. J. Chem. Phys. 1994, 100, 3672. Kozlowski, P. M.; Dupuis, M.; Davidson, E. R. J. Am. Chem. Soc. 1995, 117, 774.
-
(1995)
J. Am. Chem. Soc.
, vol.117
, pp. 774
-
-
Kozlowski, P.M.1
Dupuis, M.2
Davidson, E.R.3
-
37
-
-
0004841868
-
-
IBM Corporation, Neighborhood Road, Kingston, NY 12401
-
Dupuis, M.; Marquez, A.; Davidson, E. R. HONDO 95.6, IBM Corporation, Neighborhood Road, Kingston, NY 12401, 1995.
-
(1995)
HONDO 95.6
-
-
Dupuis, M.1
Marquez, A.2
Davidson, E.R.3
-
38
-
-
0345074008
-
-
note
-
MELD is a set of electronic structure programs written by McMurchie, L. E.; Elbert, S. T.; Langhoff, S. R.; Davidson, E. R., with extensive modifications by Feller, D.; Rawlings, D. C.
-
-
-
-
39
-
-
0004133516
-
-
Gaussian, Inc.: Pittsburgh, PA
-
Gaussian 94: Frisch, M. J.; Trucks, G. W.; Schlegel, H. B.; Gill, P. M. W.; Johnson, B. G.; Robb, M. A.; Cheeseman, J. R.; Keith, T. A.; Peterson, G. A.; Montgomery, J. A.; Raghavachari, K.; Al-Laham, M. A.; Zakrzewski, V. G.; Ortiz, J. V.; Foresman, J. B.; Cioslowski, J.; Stefanov, B. B.; Nanayakkara, A.; Challacombe, M.; Peng, C. Y.; Ayala, P. Y.; Chen, W.; Wong, M. W.; Andres, J. L.; Replogle, E. S.; Gomperts, R.; Martin, R. L.; Fox, D. J.; Binkley, J. S.; Defrees, D. J.; Baker, J.; Stewart, J. P.; Head-Gordon, M.; Gonzalez, C.; Pople, J. A. Gaussian, Inc.: Pittsburgh, PA, 1995.
-
(1995)
Gaussian 94
-
-
Frisch, M.J.1
Trucks, G.W.2
Schlegel, H.B.3
Gill, P.M.W.4
Johnson, B.G.5
Robb, M.A.6
Cheeseman, J.R.7
Keith, T.A.8
Peterson, G.A.9
Montgomery, J.A.10
Raghavachari, K.11
Al-Laham, M.A.12
Zakrzewski, V.G.13
Ortiz, J.V.14
Foresman, J.B.15
Cioslowski, J.16
Stefanov, B.B.17
Nanayakkara, A.18
Challacombe, M.19
Peng, C.Y.20
Ayala, P.Y.21
Chen, W.22
Wong, M.W.23
Andres, J.L.24
Replogle, E.S.25
Gomperts, R.26
Martin, R.L.27
Fox, D.J.28
Binkley, J.S.29
Defrees, D.J.30
Baker, J.31
Stewart, J.P.32
Head-Gordon, M.33
Gonzalez, C.34
Pople, J.A.35
more..
-
41
-
-
0020843873
-
-
Pulay, P.; Fogarasi, G.; Pongor, G.; Boggs, J. E.; Vargha, A. J. Am. Chem. Soc. 1983, 105, 7037.
-
(1983)
J. Am. Chem. Soc.
, vol.105
, pp. 7037
-
-
Pulay, P.1
Fogarasi, G.2
Pongor, G.3
Boggs, J.E.4
Vargha, A.5
-
42
-
-
0032003674
-
-
Baker, J.; Jarzȩcki, A. A.; Pulay, P. J. Phys. Chem. A 1998, 102, 1412.
-
(1998)
J. Phys. Chem. A
, vol.102
, pp. 1412
-
-
Baker, J.1
Jarzȩcki, A.A.2
Pulay, P.3
-
43
-
-
15944395860
-
-
(a) Pulay, P.; Fogarasi, G.; Pang, F.; Boggs, J. E. J. Am. Chem. Soc. 1979, 101, 2550.
-
(1979)
J. Am. Chem. Soc.
, vol.101
, pp. 2550
-
-
Pulay, P.1
Fogarasi, G.2
Pang, F.3
Boggs, J.E.4
-
44
-
-
0000339640
-
-
(b) Fogarasi, G.; Zhou, X.; Taylor, P. W.; Pulay, P. J. Am. Chem. Soc. 1992, 114, 8191.
-
(1992)
J. Am. Chem. Soc.
, vol.114
, pp. 8191
-
-
Fogarasi, G.1
Zhou, X.2
Taylor, P.W.3
Pulay, P.4
-
46
-
-
45449124752
-
-
Yamaguchi, K.; Jensen, F.; Dorigo, A.; Houk, K. N. Chem. Phys. Lett. 1988, 149, 537.
-
(1988)
Chem. Phys. Lett.
, vol.149
, pp. 537
-
-
Yamaguchi, K.1
Jensen, F.2
Dorigo, A.3
Houk, K.N.4
-
47
-
-
0030018945
-
-
Goldstein, E.; Beno, B.; Houk, K. N. J. Am. Chem. Soc. 1996, 118, 6036.
-
(1996)
J. Am. Chem. Soc.
, vol.118
, pp. 6036
-
-
Goldstein, E.1
Beno, B.2
Houk, K.N.3
-
51
-
-
0345074005
-
-
note
-
Heats of formation were obtained from the Standard Reference Data Program, National Institute of Standards and Technology, using the online source at webbook.nist.gov.
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