-
3
-
-
0028962083
-
-
de Groot, M. J.; Donné-Op den Kelder, G. M.; Commandeur, J. N. M.; van Lenthe, J. H.; Vermeulen, N. P. E. Chem. Res. Toxicol. 1995, 8, 437-443.
-
(1995)
Chem. Res. Toxicol.
, vol.8
, pp. 437-443
-
-
De Groot, M.J.1
Donné-Op Den Kelder, G.M.2
Commandeur, J.N.M.3
Van Lenthe, J.H.4
Vermeulen, N.P.E.5
-
4
-
-
0029017683
-
-
Miller, V. P.; Tschirret-Guth, R. A.; Ortiz de Montellano, P. R. Arch. Biochem. Biophys. 1995, 319, 333-340.
-
(1995)
Arch. Biochem. Biophys.
, vol.319
, pp. 333-340
-
-
Miller, V.P.1
Tschirret-Guth, R.A.2
Ortiz De Montellano, P.R.3
-
5
-
-
0002256608
-
-
Everse, J., Everse, K. E., Grisham, M. B., Eds.; CRC Press: Boca Raton, FL
-
Griffin, B. W. In Peroxidases in Chemistry and Biology; Everse, J., Everse, K. E., Grisham, M. B., Eds.; CRC Press: Boca Raton, FL, 1991; Vol. II, pp 85-137.
-
(1991)
Peroxidases in Chemistry and Biology
, vol.2
, pp. 85-137
-
-
Griffin, B.W.1
-
7
-
-
33748530553
-
-
Lias, S. G.; Bartmess, J. E.; Liebman, J. F.; Holmes, J. L.; Levin, R. D.; Mallard, W. G. J. Phys. Chem. Ref. Data 1988, 17 (Suppl. No. 1).
-
(1988)
J. Phys. Chem. Ref. Data
, vol.17
, Issue.1 SUPPL.
-
-
Lias, S.G.1
Bartmess, J.E.2
Liebman, J.F.3
Holmes, J.L.4
Levin, R.D.5
Mallard, W.G.6
-
8
-
-
0041689437
-
-
Berkowitz, J.; Ellison, G. B.; Gutman, D. J. Phys. Chem. 1994, 98, 2744-2765 and references therein.
-
(1994)
J. Phys. Chem.
, vol.98
, pp. 2744-2765
-
-
Berkowitz, J.1
Ellison, G.B.2
Gutman, D.3
-
9
-
-
0000197035
-
-
Pryor, W. A.; Tang, F. Y.; Tang, R. H.; Church, D. F. J. Am. Chem. Soc. 1982, 104, 2885-2891.
-
(1982)
J. Am. Chem. Soc.
, vol.104
, pp. 2885-2891
-
-
Pryor, W.A.1
Tang, F.Y.2
Tang, R.H.3
Church, D.F.4
-
10
-
-
0001306536
-
-
Zavitsas, A. A.; Fogel, G.; Holwagi, K. E.; Legotte, P. A. D. J. Am. Chem. Soc. 1983, 105, 6960-6962.
-
(1983)
J. Am. Chem. Soc.
, vol.105
, pp. 6960-6962
-
-
Zavitsas, A.A.1
Fogel, G.2
Holwagi, K.E.3
Legotte, P.A.D.4
-
14
-
-
0001417614
-
-
Eriksson, L. A.; Lunell, S.; Boyd, R. J. J. Am. Chem. Soc. 1993, 115, 6896-6900.
-
(1993)
J. Am. Chem. Soc.
, vol.115
, pp. 6896-6900
-
-
Eriksson, L.A.1
Lunell, S.2
Boyd, R.J.3
-
17
-
-
33744684547
-
-
Adamo, C.; Barone, V.; Fortunelli, A. J. Chem. Phys. 1995, 102, 384-393.
-
(1995)
J. Chem. Phys.
, vol.102
, pp. 384-393
-
-
Adamo, C.1
Barone, V.2
Fortunelli, A.3
-
18
-
-
84913000184
-
-
Sicilia, E.; di Mario, F. P.; Russo, N. J. Mol. Struct. (THEOCHEM) 1994, 310, 13-16.
-
(1994)
J. Mol. Struct. (THEOCHEM)
, vol.310
, pp. 13-16
-
-
Sicilia, E.1
Di Mario, F.P.2
Russo, N.3
-
19
-
-
0000231531
-
-
Laming, G. J.; Handy, N. C.; Amos, R. D. Mol. Phys. 1993, 80, 1121-1134.
-
(1993)
Mol. Phys.
, vol.80
, pp. 1121-1134
-
-
Laming, G.J.1
Handy, N.C.2
Amos, R.D.3
-
20
-
-
0000753626
-
-
Baker, J.; Scheiner, A.; Andzelm, J. Chem. Phys. Lett. 1993, 216, 380-388.
-
(1993)
Chem. Phys. Lett.
, vol.216
, pp. 380-388
-
-
Baker, J.1
Scheiner, A.2
Andzelm, J.3
-
21
-
-
0345955796
-
-
Cioslowski, J.; Baranski, A.; Juska, T. Tetrahedron 1986, 42, 4549-4555.
-
(1986)
Tetrahedron
, vol.42
, pp. 4549-4555
-
-
Cioslowski, J.1
Baranski, A.2
Juska, T.3
-
22
-
-
0001022192
-
-
Palmer, M. H.; Moyes, W.; Spiers, M.; Ridyard, J. N. A. J. Mol. Struct. 1978, 49, 105-123.
-
(1978)
J. Mol. Struct.
, vol.49
, pp. 105-123
-
-
Palmer, M.H.1
Moyes, W.2
Spiers, M.3
Ridyard, J.N.A.4
-
23
-
-
0343383284
-
-
Palmer, M. H.; Moyes, W.; Spiers, M.; Ridyard, J. N. A. J. Mol. Struct. 1979, 55, 243-263.
-
(1979)
J. Mol. Struct.
, vol.55
, pp. 243-263
-
-
Palmer, M.H.1
Moyes, W.2
Spiers, M.3
Ridyard, J.N.A.4
-
26
-
-
85033039900
-
-
note
-
For toluene, the optimization at the MP2 level changes the IP on the MP2 level by less than 1 kcal/mol; the PMP2 result changes by less than 0.1 kcal/mol. The calculation for p-nitrotoluene yields IPs that are 0.7 kcal/mol lower (MP2) or 5.1 kcal/mol higher (PMP2) than the results for the 6-31G* geometry. This means they are essentially unchanged at the MP2 level and even deteriorated after annihilation of the quartet contribution.
-
-
-
-
27
-
-
0000347278
-
-
Wong, M. W.; Pross, A.; Radom, L. J. Am. Chem. Soc. 1993, 115, 11050-11051.
-
(1993)
J. Am. Chem. Soc.
, vol.115
, pp. 11050-11051
-
-
Wong, M.W.1
Pross, A.2
Radom, L.3
-
29
-
-
85005470381
-
-
Pople, J. A.; Scott, A. P.; Wong, M. W.; Radom, L. Isr. J. Chem. 1993, 33, 345-350.
-
(1993)
Isr. J. Chem.
, vol.33
, pp. 345-350
-
-
Pople, J.A.1
Scott, A.P.2
Wong, M.W.3
Radom, L.4
-
32
-
-
0000216001
-
-
Vosko, S. H.; Wilk, L.; Nusair, M. Can. J. Phys. 1980, 58, 1200-1211.
-
(1980)
Can. J. Phys.
, vol.58
, pp. 1200-1211
-
-
Vosko, S.H.1
Wilk, L.2
Nusair, M.3
-
34
-
-
0345491105
-
-
Lee, C.; Yang, W.; Parr, R. G. Phys. Rev. B 1988, 37, 785-789.
-
(1988)
Phys. Rev. B
, vol.37
, pp. 785-789
-
-
Lee, C.1
Yang, W.2
Parr, R.G.3
-
35
-
-
33751157732
-
-
Stephens, P. J.; Devlin, F. J.; Chablovski, C. F.; Frisch, M. J. J. Phys. Chem. 1994, 98, 11623-11627.
-
(1994)
J. Phys. Chem.
, vol.98
, pp. 11623-11627
-
-
Stephens, P.J.1
Devlin, F.J.2
Chablovski, C.F.3
Frisch, M.J.4
-
37
-
-
84887525551
-
-
Gaussian Inc.: Pittsburgh, PA
-
Frisch, M. J.; Trucks, G. W.; Schlegel, 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.; Gonzalez, 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
Schlegel, 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
Gonzalez, 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..
-
38
-
-
0011959226
-
-
Handy, N. C.; Knowles, K. J.; Somasundran, K. Theor. Chim. Acta 1985, 68, 87-100.
-
(1985)
Theor. Chim. Acta
, vol.68
, pp. 87-100
-
-
Handy, N.C.1
Knowles, K.J.2
Somasundran, K.3
-
39
-
-
0001307076
-
-
Nobes, R. H.; Pople, J. A.; Radom, L.; Handy, N. C.; Knowles, P. J. Chem. Phys. Lett. 1987, 138, 481-485.
-
(1987)
Chem. Phys. Lett.
, vol.138
, pp. 481-485
-
-
Nobes, R.H.1
Pople, J.A.2
Radom, L.3
Handy, N.C.4
Knowles, P.J.5
-
40
-
-
0040739767
-
-
Arnaud, R.; Grand, A.; Subra, R. J. Mol. Struct. (THEOCHEM) 1993, 283, 101-109.
-
(1993)
J. Mol. Struct. (THEOCHEM)
, vol.283
, pp. 101-109
-
-
Arnaud, R.1
Grand, A.2
Subra, R.3
-
43
-
-
33748575493
-
-
Truhlar, D. G., Ed.; Plenum Press: New York
-
Harding, L. B.; Schlegel, H. B.; Krishnan, R.; Pople, J. A. In Potential Energy Surfaces and Dynamics Calculations; Truhlar, D. G., Ed.; Plenum Press: New York, 1981; pp 169-183.
-
(1981)
Potential Energy Surfaces and Dynamics Calculations
, pp. 169-183
-
-
Harding, L.B.1
Schlegel, H.B.2
Krishnan, R.3
Pople, J.A.4
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