-
2
-
-
2342582190
-
-
0021-9606
-
B. Winter, R. Weber, W. Widdra, M. Dittmar, M. Faubel, and I. V. Hertel, J. Chem. Phys. 108, 2625 (2004). 0021-9606
-
(2004)
J. Chem. Phys.
, vol.108
, pp. 2625
-
-
Winter, B.1
Weber, R.2
Widdra, W.3
Dittmar, M.4
Faubel, M.5
Hertel, I.V.6
-
3
-
-
18744380983
-
-
0002-7863
-
B. Winter, R. Weber, I. V. Hertel, M. Faubel, P. Jungwirth, E. C. Brown, and S. E. Bradforth, J. Am. Chem. Soc. 127, 7203 (2005). 0002-7863
-
(2005)
J. Am. Chem. Soc.
, vol.127
, pp. 7203
-
-
Winter, B.1
Weber, R.2
Hertel, I.V.3
Faubel, M.4
Jungwirth, P.5
Brown, E.C.6
Bradforth, S.E.7
-
4
-
-
34447621763
-
-
0009-2614
-
K. Iida, D. Yokogawa, H. Sato, and S. Sakaki, Chem. Phys. Lett. 443, 264 (2007). 0009-2614
-
(2007)
Chem. Phys. Lett.
, vol.443
, pp. 264
-
-
Iida, K.1
Yokogawa, D.2
Sato, H.3
Sakaki, S.4
-
6
-
-
84962476478
-
-
THEODJ 0166-1280 10.1016/0166-1280(90)85079-3.
-
G. Alagona, C. Ghio, J. Igual, and J. Tomasi, J. Mol. Struct.: THEOCHEM THEODJ 0166-1280 10.1016/0166-1280(90)85079-3 204, 253 (1990).
-
(1990)
J. Mol. Struct.: THEOCHEM
, vol.204
, pp. 253
-
-
Alagona, G.1
Ghio, C.2
Igual, J.3
Tomasi, J.4
-
7
-
-
59349104994
-
-
0008-4042
-
E. S. Marcos, J. Maraver, M. F. Ruiz-Lopez, and J. Bertran, Can. J. Chem. 64, 2353 (1986). 0008-4042
-
(1986)
Can. J. Chem.
, vol.64
, pp. 2353
-
-
Marcos, E.S.1
Maraver, J.2
Ruiz-Lopez, M.F.3
Bertran, J.4
-
8
-
-
36449005091
-
-
JCPSA6 0021-9606 10.1063/1.466888.
-
S. Ten-no, F. Hirata, and S. Kato, J. Chem. Phys. JCPSA6 0021-9606 10.1063/1.466888 100, 7443 (1994).
-
(1994)
J. Chem. Phys.
, vol.100
, pp. 7443
-
-
Ten-No, S.1
Hirata, F.2
Kato, S.3
-
9
-
-
0001191877
-
-
JCPSA6 0021-9606 10.1063/1.472015.
-
H. Sato, F. Hirata, and S. Kato, J. Chem. Phys. JCPSA6 0021-9606 10.1063/1.472015 105, 1546 (1996).
-
(1996)
J. Chem. Phys.
, vol.105
, pp. 1546
-
-
Sato, H.1
Hirata, F.2
Kato, S.3
-
10
-
-
34547366723
-
-
JCPSA6 0021-9606 10.1063/1.2742380.
-
D. Yokogawa, H. Sato, and S. Sakaki, J. Chem. Phys. JCPSA6 0021-9606 10.1063/1.2742380 126, 244504 (2007).
-
(2007)
J. Chem. Phys.
, vol.126
, pp. 244504
-
-
Yokogawa, D.1
Sato, H.2
Sakaki, S.3
-
12
-
-
0027125907
-
-
SCIEAS 0036-8075 10.1126/science.1411573.
-
J. Gao and X. Xia, Science SCIEAS 0036-8075 10.1126/science.1411573 258, 631 (1992).
-
(1992)
Science
, vol.258
, pp. 631
-
-
Gao, J.1
Xia, X.2
-
13
-
-
84962459967
-
-
JCPSA6 0021-9606 10.1063/1.464126.
-
J. Gao, F. J. Luque, and M. Orozo, J. Chem. Phys. JCPSA6 0021-9606 10.1063/1.464126 98, 2975 (1993).
-
(1993)
J. Chem. Phys.
, vol.98
, pp. 2975
-
-
Gao, J.1
Luque, F.J.2
Orozo, M.3
-
14
-
-
36448999570
-
-
For Br, see, JCPSA6 0021-9606 10.1063/1.470438, (); for I, see, J. Chem. Phys. JCPSA6 0021-9606 10.1063/1.469712 103, 1878 (1995).
-
For Br, see L. A. Curtiss, M. P. McGrath, J. -P. Blaudeau, N. E. Davis, R. C. Binning, Jr., and L. Radom, J. Chem. Phys. JCPSA6 0021-9606 10.1063/1.470438 103, 6104 (1995); for I, see M. N. Glukhovtsev, A. Pross, M. P. McGrath, and L. Radom, J. Chem. Phys. JCPSA6 0021-9606 10.1063/1.469712 103, 1878 (1995).
-
(1995)
J. Chem. Phys.
, vol.103
, pp. 6104
-
-
Curtiss, L.A.1
McGrath, M.P.2
Blaudeau, J.-P.3
Davis, N.E.4
Binning Jr., R.C.5
Radom, L.6
Glukhovtsev, M.N.7
Pross, A.8
McGrath, M.P.9
Radom, L.10
-
16
-
-
84898064088
-
-
MOPHAM 0026-8976 10.1080/00268978500101591.
-
S. J. Singer and D. Chandler, Mol. Phys. MOPHAM 0026-8976 10.1080/00268978500101591 55, 621 (1985).
-
(1985)
Mol. Phys.
, vol.55
, pp. 621
-
-
Singer, S.J.1
Chandler, D.2
-
17
-
-
0021757436
-
-
JACSAT 0002-7863 10.1021/ja00315a051.
-
S. J. Weiner, P. A. Kollman, D. A. Case, U. C. Singh, C. Ghio, G. Alagona, S. Profeta, Jr., and P. Weiner, J. Am. Chem. Soc. JACSAT 0002-7863 10.1021/ja00315a051 106, 765 (1984).
-
(1984)
J. Am. Chem. Soc.
, vol.106
, pp. 765
-
-
Weiner, S.J.1
Kollman, P.A.2
Case, D.A.3
Singh, U.C.4
Ghio, C.5
Alagona, G.6
Profeta Jr., S.7
Weiner, P.8
-
18
-
-
84988053694
-
-
JCCHDD 0192-8651 10.1002/jcc.540070216.
-
S. J. Weiner, P. A. Kollman, D. T. Nguyen, and D. A. Case, J. Comput. Chem. JCCHDD 0192-8651 10.1002/jcc.540070216 7, 230 (1986).
-
(1986)
J. Comput. Chem.
, vol.7
, pp. 230
-
-
Weiner, S.J.1
Kollman, P.A.2
Nguyen, D.T.3
Case, D.A.4
-
19
-
-
0033606250
-
-
JACSAT 0002-7863 10.1021/ja984106u.
-
R. C. Rizzo and W. L. Jorgensen, J. Am. Chem. Soc. JACSAT 0002-7863 10.1021/ja984106u 121, 4827 (1999).
-
(1999)
J. Am. Chem. Soc.
, vol.121
, pp. 4827
-
-
Rizzo, R.C.1
Jorgensen, W.L.2
-
20
-
-
0001055176
-
-
JCPSA6 0021-9606 10.1063/1.473519.
-
M. Kinoshita and F. Hirata, J. Chem. Phys. JCPSA6 0021-9606 10.1063/1.473519 106, 5202 (1997).
-
(1997)
J. Chem. Phys.
, vol.106
, pp. 5202
-
-
Kinoshita, M.1
Hirata, F.2
-
21
-
-
36549095343
-
-
JCPSA6 0021-9606 10.1063/1.449894.
-
B. M. Pettitt and P. J. Rossky, J. Chem. Phys. JCPSA6 0021-9606 10.1063/1.449894 84, 5836 (1986).
-
(1986)
J. Chem. Phys.
, vol.84
, pp. 5836
-
-
Pettitt, B.M.1
Rossky, P.J.2
-
22
-
-
0004067382
-
-
in, edited by B. Pullman (Reidel, Dordrecht).
-
H. J. C. Berendsen, J. P. M. Postma, W. F. van Gunsteren, and J. Hermans, in Intermolecular Forces, edited by, B. Pullman, (Reidel, Dordrecht, 1981).
-
(1981)
Intermolecular Forces
-
-
Berendsen, H.J.C.1
Postma, J.P.M.2
Van Gunsteren, W.F.3
Hermans, J.4
-
23
-
-
84913395815
-
-
MOPHAM 0026-8976 10.1080/00268978800100371.
-
W. L. Jorgensen and J. M. Briggs, Mol. Phys. MOPHAM 0026-8976 10.1080/00268978800100371 63, 547 (1988).
-
(1988)
Mol. Phys.
, vol.63
, pp. 547
-
-
Jorgensen, W.L.1
Briggs, J.M.2
-
24
-
-
0000291225
-
-
JPCHAX 0022-3654 10.1021/j100398a015.
-
W. L. Jorgensen, J. Phys. Chem. JPCHAX 0022-3654 10.1021/j100398a015 90, 1276 (1986).
-
(1986)
J. Phys. Chem.
, vol.90
, pp. 1276
-
-
Jorgensen, W.L.1
-
26
-
-
84893169025
-
-
JCCHDD 0192-8651 10.1002/jcc.540141112.
-
M. W. Schmidt, K. K. Baldridge, J. A. Boatz, S. T. Elbert, M. S. Gordon, J. H. Jensen, S. Koseki, N. Matsunaga, K. A. Nguyen, S. Su, T. L. Windus, M. Dupuis, and J. A. Montgomery, J. Comput. Chem. JCCHDD 0192-8651 10.1002/jcc.540141112 14, 1347 (1993).
-
(1993)
J. Comput. Chem.
, vol.14
, pp. 1347
-
-
Schmidt, M.W.1
Baldridge, K.K.2
Boatz, J.A.3
Elbert, S.T.4
Gordon, M.S.5
Jensen, J.H.6
Koseki, S.7
Matsunaga, N.8
Nguyen, K.A.9
Su, S.10
Windus, T.L.11
Dupuis, M.12
Montgomery, J.A.13
-
27
-
-
59349098460
-
-
GAUSSIAN 03, Revision C.02, Gaussian, Inc., Wallingford, CT
-
M. J. Frisch, G. W. Trucks, H. B. Schlegel, GAUSSIAN 03, Revision C.02, Gaussian, Inc., Wallingford, CT, 2004.
-
(2004)
-
-
Frisch, M.J.1
Trucks, G.W.2
Schlegel, H.B.3
-
30
-
-
33947444960
-
-
CHREAY 0009-2665 10.1021/cr60082a002.
-
J. N. Wilson, Chem. Rev. (Washington, D.C.) CHREAY 0009-2665 10.1021/cr60082a002 25, 377 (1939).
-
(1939)
Chem. Rev. (Washington, D.C.)
, vol.25
, pp. 377
-
-
Wilson, J.N.1
-
32
-
-
59349087420
-
-
The energy difference between the two states were computed by MP2 and UMP2 method. When applying ΔSCF methods, computed values were 2.5 eV (gas) and 10.2 eV (aqueous). The good agreement with ΔMP2 comes from the well-known cancellation of electron correlation and the orbital relaxation in Koopmans' theorem (Ref.) which does not occur in ΔSCF
-
The energy difference between the two states were computed by MP2 and UMP2 method. When applying ΔSCF methods, computed values were 2.5 eV (gas) and 10.2 eV (aqueous). The good agreement with ΔMP2 comes from the well-known cancellation of electron correlation and the orbital relaxation in Koopmans' theorem (Ref.) which does not occur in ΔSCF.
-
-
-
-
34
-
-
20444465167
-
-
JPCAFH 1089-5639 10.1021/jp0374758.
-
H. Sato and S. Sakaki, J. Phys. Chem. A JPCAFH 1089-5639 10.1021/jp0374758 108, 1629 (2004).
-
(2004)
J. Phys. Chem. A
, vol.108
, pp. 1629
-
-
Sato, H.1
Sakaki, S.2
-
35
-
-
59349099580
-
-
The origin was set to the center of nuclear charges
-
The origin was set to the center of nuclear charges.
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