-
1
-
-
1842285126
-
-
Schindler, M.; Kutzelnigg, W. J. Chem. Phys. 1982, 76, 1919; J. Am. Chem. Soc. 1983, 105, 1360; Mol. Phys. 1983, 48, 781.
-
(1982)
J. Chem. Phys.
, vol.76
, pp. 1919
-
-
Schindler, M.1
Kutzelnigg, W.2
-
2
-
-
33845550221
-
-
Schindler, M.; Kutzelnigg, W. J. Chem. Phys. 1982, 76, 1919; J. Am. Chem. Soc. 1983, 105, 1360; Mol. Phys. 1983, 48, 781.
-
(1983)
J. Am. Chem. Soc.
, vol.105
, pp. 1360
-
-
-
3
-
-
1242268872
-
-
Schindler, M.; Kutzelnigg, W. J. Chem. Phys. 1982, 76, 1919; J. Am. Chem. Soc. 1983, 105, 1360; Mol. Phys. 1983, 48, 781.
-
(1983)
Mol. Phys.
, vol.48
, pp. 781
-
-
-
5
-
-
11744305193
-
-
(b) Wolinski, K.; Hinton, J. F.; Pulay, P. J. Am. Chem. Soc. 1990, 112, 8251.
-
(1990)
J. Am. Chem. Soc.
, vol.112
, pp. 8251
-
-
Wolinski, K.1
Hinton, J.F.2
Pulay, P.3
-
6
-
-
1242268874
-
-
for the implementation that is found in Gaussian 94
-
(c) Compare Cheeseman, J. R.; Trucks, G. W.; Keith, T. A.; Frisch, M. J. J. Chem. Phys. 1996, 104, 5497 for the implementation that is found in Gaussian 94.
-
(1996)
J. Chem. Phys.
, vol.104
, pp. 5497
-
-
Compare Cheeseman, J.R.1
Trucks, G.W.2
Keith, T.A.3
Frisch, M.J.4
-
8
-
-
1242313893
-
-
for the method of obtaining the coupling with the virtual orbitals using IGAIM
-
Compare Wiberg, K. B.; Hammer, J.; Zilm, K. W.; Cheeseman, J.; Keith, T. J. Phys. Chem. 1998, A102, 8766 for the method of obtaining the coupling with the virtual orbitals using IGAIM.
-
(1998)
J. Phys. Chem.
, vol.A102
, pp. 8766
-
-
Compare Wiberg, K.B.1
Hammer, J.2
Zilm, K.W.3
Cheeseman, J.4
Keith, T.5
-
9
-
-
1242268873
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-
note
-
The calculated shielding for C-4 is 285 ppm.
-
-
-
-
11
-
-
33751158238
-
-
Farrar, T. C.; Jablonsky, M. J.; Schwartz, J. L. J. Phys. Chem. 1994, 98, 4780.
-
(1994)
J. Phys. Chem.
, vol.98
, pp. 4780
-
-
Farrar, T.C.1
Jablonsky, M.J.2
Schwartz, J.L.3
-
12
-
-
0000288734
-
-
Jameson, A. K.; Jameson, C. J. Chem. Phys. Lett. 1987, 134, 1461. Raynes, W. T.; McVay, R.; Wright, S. J. Chem. Soc., Faraday Trans. 2 1989, 85, 759.
-
(1987)
J. Chem. Phys. Lett.
, vol.134
, pp. 461
-
-
Jameson, A.K.1
Jameson, C.2
-
13
-
-
0001520044
-
-
Jameson, A. K.; Jameson, C. J. Chem. Phys. Lett. 1987, 134, 1461. Raynes, W. T.; McVay, R.; Wright, S. J. Chem. Soc., Faraday Trans. 2 1989, 85, 759.
-
(1989)
J. Chem. Soc., Faraday Trans. 2
, vol.85
, pp. 759
-
-
Raynes, W.T.1
McVay, R.2
Wright, S.3
-
14
-
-
0037804155
-
-
Auer, A. A.; Gauss, J.; Stanton, J. F. J. Chem. Phys. 2003, 118, 10407.
-
(2003)
J. Chem. Phys.
, vol.118
, pp. 10407
-
-
Auer, A.A.1
Gauss, J.2
Stanton, J.F.3
-
16
-
-
34249963117
-
-
The observed structures are acetylene, C≡C = 1.203(1) Å (Berry, R. J.; Harmony, M. D. Struct. Chem. 1990, 1, 49); propyne, C≡C = 1.204(1) A≡, C-C = 1.458 A≡ (LeGuennec, M.; Demaison, J.; Wlodarczak, G.; Marsden, C. J. J. Mol. Spectrosc. 1993, 160, 471). The MP2/6-31G* structures had acetylene, C≡C = 1.216 Å, propyne, C≡C = 1.220 A≡, C-C = 1.463 A≡.
-
(1990)
Struct. Chem.
, vol.1
, pp. 49
-
-
Berry, R.J.1
Harmony, M.D.2
-
17
-
-
0041452148
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-
The observed structures are acetylene, C≡C = 1.203(1) Å (Berry, R. J.; Harmony, M. D. Struct. Chem. 1990, 1, 49); propyne, C≡C = 1.204(1) A≡, C-C = 1.458 A≡ (LeGuennec, M.; Demaison, J.; Wlodarczak, G.; Marsden, C. J. J. Mol. Spectrosc. 1993, 160, 471). The MP2/6-31G* structures had acetylene, C≡C = 1.216 Å, propyne, C≡C = 1.220 A≡, C-C = 1.463 A≡.
-
(1993)
J. Mol. Spectrosc.
, vol.160
, pp. 471
-
-
LeGuennec, M.1
Demaison, J.2
Wlodarczak, G.3
Marsden, C.J.4
-
18
-
-
1242268874
-
-
Cheeseman, J. R.; Trucks, G. W.; Keith, T. A.; Frisch, M. J. J. Chem. Phys. 1996, 104, 5497.
-
(1996)
J. Chem. Phys.
, vol.104
, pp. 5497
-
-
Cheeseman, J.R.1
Trucks, G.W.2
Keith, T.A.3
Frisch, M.J.4
-
19
-
-
0031206621
-
-
Adamo, C.; Barone, V. Chem. Phys. Lett. 1997, 274, 242. Perdew, J. P.; Burke, K.; Wang, Y. Phys. Rev. 1996, B54, 16533.
-
(1997)
Chem. Phys. Lett.
, vol.274
, pp. 242
-
-
Adamo, C.1
Barone, V.2
-
20
-
-
2842565972
-
-
Adamo, C.; Barone, V. Chem. Phys. Lett. 1997, 274, 242. Perdew, J. P.; Burke, K.; Wang, Y. Phys. Rev. 1996, B54, 16533.
-
(1996)
Phys. Rev.
, vol.B54
, pp. 16533
-
-
Perdew, J.P.1
Burke, K.2
Wang, Y.3
-
22
-
-
0004266841
-
-
Development Version (Rev. D); Gaussian, Inc.: Pittsburgh, PA
-
Frisch, M. J.; Trucks, G. W.; Schlegel, H. B.; Gill, P. M. W.; Johnson, B. G.; Robb, M. A.; Cheeseman, J. R.; Keith, T.; Petersson, G. A.; Montgomery, J. A.; Raghavachari, K.; Al-Laham, M. A.; Zakrzewski, V. G.; Ortis, J. V.; Foresman, J. B.; Cioslowski, J.; Sefanov, 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 95, Development Version (Rev. D); Gaussian, Inc.: Pittsburgh, PA, 1995.
-
(1995)
Gaussian 95
-
-
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.8
Petersson, G.A.9
Montgomery, J.A.10
Raghavachari, K.11
Al-Laham, M.A.12
Zakrzewski, V.G.13
Ortis, J.V.14
Foresman, J.B.15
Cioslowski, J.16
Sefanov, 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..
-
23
-
-
0000045224
-
-
Gauss, J.; Stanton, J. F. Chem. Phys. Lett. 1992, 191, 614. Gauss, J.; Stanton, J. F. J. Chem. Phys. 1993, 99, 3629.
-
(1992)
Chem. Phys. Lett.
, vol.191
, pp. 614
-
-
Gauss, J.1
Stanton, J.F.2
-
24
-
-
9444290281
-
-
Gauss, J.; Stanton, J. F. Chem. Phys. Lett. 1992, 191, 614. Gauss, J.; Stanton, J. F. J. Chem. Phys. 1993, 99, 3629.
-
(1993)
J. Chem. Phys.
, vol.99
, pp. 3629
-
-
Gauss, J.1
Stanton, J.F.2
-
25
-
-
0642344278
-
-
Zilm, K. W.; Grant, D. M. J. Am. Chem. Soc. 1981, 103, 2913. Beeler, A. J.; Ordendt, A. M.; Grant, D. M.; Cutts, P., W.; Michl, J.; Zilm, K. W.; Downing, J. W.; Facelli, J. C.; Schindler, M. S.; Kutzelnigg, W. J. Am. Chem. Soc. 1984, 106, 7672.
-
(1981)
J. Am. Chem. Soc.
, vol.103
, pp. 2913
-
-
Zilm, K.W.1
Grant, D.M.2
-
26
-
-
33845471967
-
-
Zilm, K. W.; Grant, D. M. J. Am. Chem. Soc. 1981, 103, 2913. Beeler, A. J.; Ordendt, A. M.; Grant, D. M.; Cutts, P., W.; Michl, J.; Zilm, K. W.; Downing, J. W.; Facelli, J. C.; Schindler, M. S.; Kutzelnigg, W. J. Am. Chem. Soc. 1984, 106, 7672.
-
(1984)
J. Am. Chem. Soc.
, vol.106
, pp. 7672
-
-
Beeler, A.J.1
Ordendt, A.M.2
Grant, D.M.3
Cutts, P.W.4
Michl, J.5
Zilm, K.W.6
Downing, J.W.7
Facelli, J.C.8
Schindler, M.S.9
Kutzelnigg, W.10
-
29
-
-
1242313893
-
-
Wiberg, K. B.; Hammer, J. D.; Zilm, K. W.; Cheeseman, J. R.; Keith, T. A. J. Phys. Chem. A 1998, 102, 8766.
-
(1998)
J. Phys. Chem. A
, vol.102
, pp. 8766
-
-
Wiberg, K.B.1
Hammer, J.D.2
Zilm, K.W.3
Cheeseman, J.R.4
Keith, T.A.5
-
32
-
-
0002652120
-
-
Pines, A.; Kaplan, S.; Griffin, R. G.; Waugh, J. S. Chem. Phys. Lett. 1974, 25, 78.
-
(1974)
Chem. Phys. Lett.
, vol.25
, pp. 78
-
-
Pines, A.1
Kaplan, S.2
Griffin, R.G.3
Waugh, J.S.4
-
37
-
-
0000534024
-
-
Wiley: New York; Collect
-
Jones, E. R. H.; Eglinton, G.; Whiting, M. C.; Shaw, B. L. Organic Syntheses; Wiley: New York, 1963; Collect. Vol. IV, p 404.
-
(1963)
Organic Syntheses
, vol.4
, pp. 404
-
-
Jones, E.R.H.1
Eglinton, G.2
Whiting, M.C.3
Shaw, B.L.4
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