-
1
-
-
0001401948
-
-
Lampert, H.; Mikenda, W.; Karpfen, A. J. Phys. Chem. 1996, 100, 7418.
-
(1996)
J. Phys. Chem.
, vol.100
, pp. 7418
-
-
Lampert, H.1
Mikenda, W.2
Karpfen, A.3
-
4
-
-
0001251201
-
-
Kakar, R. K.; Rinehart, E. A.; Quade, C. R.; Kojim, T. J. Chem. Phys. 1970, 52, 3803.
-
(1970)
J. Chem. Phys.
, vol.52
, pp. 3803
-
-
Kakar, R.K.1
Rinehart, E.A.2
Quade, C.R.3
Kojim, T.4
-
6
-
-
0002500489
-
-
Martinez, S. J., III; Alfano, J. C.; Levy, D. H. J. Mol. Spectrosc. 1992, 152, 80.
-
(1992)
J. Mol. Spectrosc.
, vol.152
, pp. 80
-
-
Martinez III, S.J.1
Alfano, J.C.2
Levy, D.H.3
-
7
-
-
3343001853
-
-
Portalone, G.; Schultz, G.; Domenicano, A.; Hargittai, I. Chem. Phys. Lett. 1992, 197, 482.
-
(1992)
Chem. Phys. Lett.
, vol.197
, pp. 482
-
-
Portalone, G.1
Schultz, G.2
Domenicano, A.3
Hargittai, I.4
-
8
-
-
33748537404
-
-
Borisenko, K. B.; Bock, C. W.; Hargittai, I. J. Phys. Chem. 1996, 100, 7426.
-
(1996)
J. Phys. Chem.
, vol.100
, pp. 7426
-
-
Borisenko, K.B.1
Bock, C.W.2
Hargittai, I.3
-
9
-
-
0000829415
-
-
Schütz, M.; Bürgi, T.; Leutwyler, S. J. Mol. Struct. (THEOCHEM) 1992, 276, 117.
-
(1992)
J. Mol. Struct. (THEOCHEM)
, vol.276
, pp. 117
-
-
Schütz, M.1
Bürgi, T.2
Leutwyler, S.3
-
12
-
-
85037182440
-
-
Cabral, B. J. C.; Fonesca, R. G. B.; Simoes, J. A. M. Chem. Phys. Lett. 1996, 258, 436.
-
(1996)
Chem. Phys. Lett.
, vol.258
, pp. 436
-
-
Cabral, B.J.C.1
Fonesca, R.G.B.2
Simoes, J.A.M.3
-
13
-
-
4043141049
-
-
Balatonfüred, Hungary
-
Most recently, experimental (IR and Raman spectra) and theoretical data (MP2/6-311G** and B3P86/6-311G**) of phenol have been presented in a poster session: Billes, F.; Kubinyi, M.; Keresztury, G. Presented at 23rd European Congress of Molecular Spectroscopy, 1996, Balatonfüred, Hungary.
-
(1996)
23rd European Congress of Molecular Spectroscopy
-
-
Billes, F.1
Kubinyi, M.2
Keresztury, G.3
-
14
-
-
0006559537
-
-
Michalska, D.; Bielko, C.; Abkowicz-Bielko, Latajka, Z. J. Phys. Chem. 1996, 100, 17786.
-
(1996)
J. Phys. Chem.
, vol.100
, pp. 17786
-
-
Michalska, D.1
Bielko, C.2
Abkowicz-Bielko Latajka, Z.3
-
15
-
-
0001954501
-
-
Bock, C. W.; Trachtman, M.; George, P. J. Mol. Struct. (THEOCHEM) 1985, 122, 155.
-
(1985)
J. Mol. Struct. (THEOCHEM)
, vol.122
, pp. 155
-
-
Bock, C.W.1
Trachtman, M.2
George, P.3
-
16
-
-
0001549902
-
-
Penner, G. H.; George, P.; Bock, C. W. J. Mol. Struct. (THEOCHEM) 1987, 152, 201.
-
(1987)
J. Mol. Struct. (THEOCHEM)
, vol.152
, pp. 201
-
-
Penner, G.H.1
George, P.2
Bock, C.W.3
-
18
-
-
0142079143
-
-
Schaefer, T.; Sebastian, R.; McKinnon, D. M.; Spevack, P. W. S; Cox, K. J., Takeuchi, C. S. Can. J. Chem. 1993, 71, 960.
-
(1993)
Can. J. Chem.
, vol.71
, pp. 960
-
-
Schaefer, T.1
Sebastian, R.2
McKinnon, D.M.3
Spevack, P.W.S.4
Cox, K.J.5
Takeuchi, C.S.6
-
21
-
-
4043120041
-
-
Bist, H. D.; Brand, J. C.; Williams, D. R. J. Mol. Spectrosc. 1967, 24, 401.
-
(1967)
J. Mol. Spectrosc.
, vol.24
, pp. 401
-
-
Bist, H.D.1
Brand, J.C.2
Williams, D.R.3
-
23
-
-
4043102960
-
-
The results of a normal coordinate analysis of benzaldehyde, which was based on a point mass model (Mohan, S.; Bhoopathy, T. J.; Gunasekaran, S. Acta Cienc. Indica., Phys. 1985, 11, 71.), seem to be largely arbitrary.
-
(1985)
Acta Cienc. Indica., Phys.
, vol.11
, pp. 71
-
-
Mohan, S.1
Bhoopathy, T.J.2
Gunasekaran, S.3
-
24
-
-
9344269016
-
-
Phenol and benzaldehyde are included in a recent BLYP/6-31G* study on the scaling of force constants (Rauhut, G.; Pulay, P. J. Phys. Chem. 1995, 99, 3093.).
-
(1995)
J. Phys. Chem.
, vol.99
, pp. 3093
-
-
Rauhut, G.1
Pulay, P.2
-
25
-
-
0030608143
-
-
Selected HF/3-21G** calculated vibrational spectroscopic data of salicylaldehyde have most recently been reported (Schreiber, V.; Melikowa, S.; Rutkowski, K.; Shchepkin, D.; Shurukhina, A.; Koll, A. J. Mol. Struct. 1996, 381, 141.)
-
(1996)
J. Mol. Struct.
, vol.381
, pp. 141
-
-
Schreiber, V.1
Melikowa, S.2
Rutkowski, K.3
Shchepkin, D.4
Shurukhina, A.5
Koll, A.6
-
26
-
-
0010922186
-
-
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.; Ortiz, J. V.; Foresman, J. B.; 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.; Gonzales, C.; Pople, J. A. Gaussian 94, Revision B. 3; Gaussian, Inc.: Pittsburgh, PA, 1995.
-
(1995)
Gaussian 94, Revision B. 3
-
-
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
Ortiz, J.V.14
Foresman, J.B.15
Peng, C.Y.16
Ayala, P.Y.17
Chen, W.18
Wong, M.W.19
Andres, J.L.20
Replogle, E.S.21
Gomperts, R.22
Martin, R.L.23
Fox, D.J.24
Binkley, J.S.25
Defrees, D.J.26
Baker, J.27
Stewart, J.P.28
Head-Gordon, M.29
Gonzales, C.30
Pople, J.A.31
more..
-
27
-
-
84887525551
-
-
Gaussian, Inc.: Pittsburgh, PA
-
Frisch, M. J.; Trucks, G. W.; Schiegel, H. B.; Gill, P. M. W.; Johnson, B. G.; Wong, M. W.; Foresman, J. B.; Robb, M. A.; Head-Gordon, M.; Replogle, E. S.; Gomperts, R.; Andres, J. L.; Raghavachari, K.; Binkley, J. S.; Gonzales, C.; Martin, R. L.; Fox, D. J.; Defrees, D. J.; Baker, J.; Stewart, J. J. P.; Pople, J. A. Gaussian 92, Revision G.4; Gaussian, Inc.: Pittsburgh, PA, 1993.
-
(1993)
Gaussian 92, Revision G.4
-
-
Frisch, M.J.1
Trucks, G.W.2
Schiegel, H.B.3
Gill, P.M.W.4
Johnson, B.G.5
Wong, M.W.6
Foresman, J.B.7
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
Gonzales, 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..
-
29
-
-
4243553426
-
-
Becke, A. D. Phys. Rev. A: At., Mol., Opt Phys. 1988, 38, 3098.
-
(1988)
Phys. Rev. A: At., Mol., Opt Phys.
, vol.38
, pp. 3098
-
-
Becke, A.D.1
-
30
-
-
0345491105
-
-
Lee, C.; Yang, W.; Parr, R. G. Phys. Rev. B: Condens. Mater 1988, 37, 785.
-
(1988)
Phys. Rev. B: Condens. Mater
, vol.37
, pp. 785
-
-
Lee, C.1
Yang, W.2
Parr, R.G.3
-
33
-
-
26844534384
-
-
Krishnan, R.; Binkley, J. S.; Seeger, R.; Pople, J. A. J. Chem. Phys. 1980, 72, 650.
-
(1980)
J. Chem. Phys.
, vol.72
, pp. 650
-
-
Krishnan, R.1
Binkley, J.S.2
Seeger, R.3
Pople, J.A.4
-
34
-
-
0001726375
-
-
Pliva, J.; Johns, J. W. C.; Goodman, L. J. Mol. Spectrosc. 1991, 148, 427.
-
(1991)
J. Mol. Spectrosc.
, vol.148
, pp. 427
-
-
Pliva, J.1
Johns, J.W.C.2
Goodman, L.3
-
35
-
-
85033164861
-
-
For a survey of optimized benzene bond lengths calculated at various computational levels, see ref 36
-
For a survey of optimized benzene bond lengths calculated at various computational levels, see ref 36.
-
-
-
-
39
-
-
0005104330
-
-
Handy, N. C.; Murray, C. W.; Amos, R. D. J. Phys. Chem. 1993, 97, 4392.
-
(1993)
J. Phys. Chem.
, vol.97
, pp. 4392
-
-
Handy, N.C.1
Murray, C.W.2
Amos, R.D.3
-
41
-
-
25044448337
-
-
Handy, N. C.; Maslen, P. E.; Andrews, J. S.; Murray, C. W.; Laming, G. J. Chem. Phys. Lett. 1992, 197, 506.
-
(1992)
Chem. Phys. Lett.
, vol.197
, pp. 506
-
-
Handy, N.C.1
Maslen, P.E.2
Andrews, J.S.3
Murray, C.W.4
Laming, G.J.5
-
42
-
-
0001258071
-
-
Maslen, P.; Handy, N. C.; Amos, R. D.; Jayatilka, D. J. Chem. Phys. 1992, 97, 4233.
-
(1992)
J. Chem. Phys.
, vol.97
, pp. 4233
-
-
Maslen, P.1
Handy, N.C.2
Amos, R.D.3
Jayatilka, D.4
-
43
-
-
33751499022
-
-
Goodman, L.; Ozbakak, A. G.; Thakur, S. N. J. Phys. Chem. 1991, 95, 9044.
-
(1991)
J. Phys. Chem.
, vol.95
, pp. 9044
-
-
Goodman, L.1
Ozbakak, A.G.2
Thakur, S.N.3
-
44
-
-
0011627523
-
-
Ozkabak, A. G.; Goodman, L.; Wiberg, K. B. J. Chem. Phys. 1990, 92, 4115.
-
(1990)
J. Chem. Phys.
, vol.92
, pp. 4115
-
-
Ozkabak, A.G.1
Goodman, L.2
Wiberg, K.B.3
-
45
-
-
0000244788
-
-
Pliva, J.; Johns, J. C. W.; Goodman, L. J. Mol. Spectrosc. 1990, 140, 214.
-
(1990)
J. Mol. Spectrosc.
, vol.140
, pp. 214
-
-
Pliva, J.1
Johns, J.C.W.2
Goodman, L.3
-
46
-
-
0001701047
-
-
Goodman, L.; Ozbakak, A. G.; Wiberg, K. B. J. Chem. Phys. 1989, 91, 2069.
-
(1989)
J. Chem. Phys.
, vol.91
, pp. 2069
-
-
Goodman, L.1
Ozbakak, A.G.2
Wiberg, K.B.3
-
49
-
-
33749360816
-
-
Pulay, P.; Fogarasi, G.; Boggs, J. E. J. Chem. Phys. 1981, 74, 3999.
-
(1981)
J. Chem. Phys.
, vol.74
, pp. 3999
-
-
Pulay, P.1
Fogarasi, G.2
Boggs, J.E.3
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