-
4
-
-
0038609471
-
-
(d) Chipman, D. M. 2003, 118, 9937-9942.
-
(2003)
, vol.118
, pp. 9937-9942
-
-
Chipman, D.M.1
-
6
-
-
84961976147
-
-
(b) Andzelm, J.; Kölmel, C.; Klamt, A. J. Chem. Phys. 1995, 103, 9312-9320.
-
(1995)
J. Chem. Phys.
, vol.103
, pp. 9312-9320
-
-
Andzelm, J.1
Kölmel, C.2
Klamt, A.3
-
8
-
-
84962349001
-
-
(d) Cossi, M.; Rega, N.; Scalmani, G.; Barone, V. J. Comput. Chem. 2003, 24, 669-681.
-
(2003)
J. Comput. Chem.
, vol.24
, pp. 669-681
-
-
Cossi, M.1
Rega, N.2
Scalmani, G.3
Barone, V.4
-
9
-
-
84946893847
-
-
(a) Miertus, S.; Scrocco, E.; Tomasi, J. Chem. Phys. 1981, 55, 117-129.
-
(1981)
Chem. Phys.
, vol.55
, pp. 117-129
-
-
Miertus, S.1
Scrocco, E.2
Tomasi, J.3
-
10
-
-
84962359221
-
-
(b) Barone, V.; Cammi, R.; Tomasi, J. Chem. Phys. Lett. 1996, 255, 327-335.
-
(1996)
Chem. Phys. Lett.
, vol.255
, pp. 327-335
-
-
Barone, V.1
Cammi, R.2
Tomasi, J.3
-
11
-
-
84961986752
-
-
(c) Cossi, M.; Scalmani, G.; Rega, N.; Barone, V. J. Chem. Phys. 2002, 117, 43-54.
-
(2002)
J. Chem. Phys.
, vol.117
, pp. 43-54
-
-
Cossi, M.1
Scalmani, G.2
Rega, N.3
Barone, V.4
-
12
-
-
2442521209
-
-
(d) Barone, V.; Improta, R.; Rega, N. Theor. Chem. Acc. 2004, 111, 237-245.
-
(2004)
Theor. Chem. Acc.
, vol.111
, pp. 237-245
-
-
Barone, V.1
Improta, R.2
Rega, N.3
-
13
-
-
0038626673
-
-
revision B.04; Gaussian, Inc.: Pittsburgh, PA
-
(a) Frisch, M. J.; Trucks, G. W.; Schlegel, H. B.; Scuseria, G. E.; Robb, M. A.; Cheeseman, J. R.; Montgomery, J. A., Jr.; Vreven, T.; Kudin, K. N.; Burant, J. C.; Millam, J. M.; Lyengar, S. S.; Tomasi, J.; Barone, V.; Mennucci, B.; Cossi, M.; Scalmani, G.; Rega, N.; Petersson, G. A.; Nakatsuji, H.; Hada, M.; Ehara, M.; Toyota, K.; Fukuda, R.; Hasegawa, J.; Ishida, M.; Nakajima, T.; Honda, Y.; Kitao, O.; Nakai, H.; Klene, M.; Li, X.; Knox, J. E.; Hratchian, H. P.; Cross, J. B.; Adamo, C.; Jaramillo, J.; Gomperts, R.; Stratmann, R. E.; Yazyev, O.; Austin, A. J.; Camml, R.; Pomelli, C.; Ochterski, J. W.; Ayala, P. Y.; Morokuma, K.; Voth, G. A.; Salvador, P.; Dannenberg, J. J.; Zakrzewski, V. G.; Dapprich, S.; Daniels, A. D.; Strain, M. C.; Farkas, O.; Malick, D. K: Rabuck, A. D.; Raghavachari, K.; Foresman, J. B.; Ortiz, J. V.; Cui, Q.; Baboul, A. G.; Clifford, S.; Cioslowski, J.; Stefanov, B. B.; Liu, G.; Liashenko, A.; Piskorz, P.; Komaromi, I.; Martin, R. L.; Fox, D. J.; Keith, T.; Al-Laham, M. A.; Peng, C. Y.; Nanayakkara, A.; Challacombe, M.; Gill, P. M. W.; Johnson, B.; Chen, W.; Wong, M. W.; Gonzalez, C.; Pople, J. A. Gaussian 03, revision B.04; Gaussian, Inc.: Pittsburgh, PA, 2003.
-
(2003)
Gaussian 03
-
-
Frisch, M.J.1
Trucks, G.W.2
Schlegel, H.B.3
Scuseria, G.E.4
Robb, M.A.5
Cheeseman, J.R.6
Montgomery Jr., J.A.7
Vreven, T.8
Kudin, K.N.9
Burant, J.C.10
Millam, J.M.11
Lyengar, S.S.12
Tomasi, J.13
Barone, V.14
Mennucci, B.15
Cossi, M.16
Scalmani, G.17
Rega, N.18
Petersson, G.A.19
Nakatsuji, H.20
Hada, M.21
Ehara, M.22
Toyota, K.23
Fukuda, R.24
Hasegawa, J.25
Ishida, M.26
Nakajima, T.27
Honda, Y.28
Kitao, O.29
Nakai, H.30
Klene, M.31
Li, X.32
Knox, J.E.33
Hratchian, H.P.34
Cross, J.B.35
Adamo, C.36
Jaramillo, J.37
Gomperts, R.38
Stratmann, R.E.39
Yazyev, O.40
Austin, A.J.41
Camml, R.42
Pomelli, C.43
Ochterski, J.W.44
Ayala, P.Y.45
Morokuma, K.46
Voth, G.A.47
Salvador, P.48
Dannenberg, J.J.49
Zakrzewski, V.G.50
Dapprich, S.51
Daniels, A.D.52
Strain, M.C.53
Farkas, O.54
Malick, D.K.55
Rabuck, A.D.56
Raghavachari, K.57
Foresman, J.B.58
Ortiz, J.V.59
Cui, Q.60
Baboul, A.G.61
Clifford, S.62
Cioslowski, J.63
Stefanov, B.B.64
Liu, G.65
Liashenko, A.66
Piskorz, P.67
Komaromi, I.68
Martin, R.L.69
Fox, D.J.70
Keith, T.71
Al-Laham, M.A.72
Peng, C.Y.73
Nanayakkara, A.74
Challacombe, M.75
Gill, P.M.W.76
Johnson, B.77
Chen, W.78
Wong, M.W.79
Gonzalez, C.80
Pople, J.A.81
more..
-
14
-
-
84870538517
-
-
revision A.9; Gaussian, Inc.: Pittsburgh, PA
-
(b) Frisch, M. J.; Trucks, G. W.; Schlegel, H. B.; Scuseria, G. E.; Robb, M. A.; Cheeseman, J. R.; Zakrzewski, V. G.; Montgomery, J. A., Jr.; Stratmann, R. E.; Burant, J. C.; Dapprich, S.; Millam, J. M.; Daniels, A. D.; Kudin, K. N.; Strain, M. C.; Farkas, O.; Tomasi, J.; Barone, V.; Cossi, M.; Cammi, R.; Mennucci, B.; Pomelli, C.; Adamo, C.; Clifford, S.; Ochterski, J.; Petersson, G. A.; Ayala, P. Y.; Cui, Q.; Morokuma, K.; Malick, D. K.; Rabuck, A. D.; Raghavachari, K.; Foresman, J. B.; Cioslowski, J.; Ortiz, J. V.; Baboul, A. G.; Stefanov, B. B.; Liu, G.; Liashenko, A.; Piskorz, P.; Komaromi, I.; Gomperts, R.; Martin, R. L.; Fox, D. J.; Keith, T.; Al-Laham, M. A.; Peng, C. Y.; Nanayakkara, A.; Challacombe, M.; Gill, P. M. W.; Johnson, B.; Chen, W.; Wong, M. W.; Andres, J. L.; Gonzalez, C.; Head-Gordon, M.; Replogle, E. S.; Pople, J. A. Gaussian 98, revision A.9; Gaussian, Inc.: Pittsburgh, PA, 1998.
-
(1998)
Gaussian 98
-
-
Frisch, M.J.1
Trucks, G.W.2
Schlegel, H.B.3
Scuseria, G.E.4
Robb, M.A.5
Cheeseman, J.R.6
Zakrzewski, V.G.7
Montgomery Jr., J.A.8
Stratmann, R.E.9
Burant, J.C.10
Dapprich, S.11
Millam, J.M.12
Daniels, A.D.13
Kudin, K.N.14
Strain, M.C.15
Farkas, O.16
Tomasi, J.17
Barone, V.18
Cossi, M.19
Cammi, R.20
Mennucci, B.21
Pomelli, C.22
Adamo, C.23
Clifford, S.24
Ochterski, J.25
Petersson, G.A.26
Ayala, P.Y.27
Cui, Q.28
Morokuma, K.29
Malick, D.K.30
Rabuck, A.D.31
Raghavachari, K.32
Foresman, J.B.33
Cioslowski, J.34
Ortiz, J.V.35
Baboul, A.G.36
Stefanov, B.B.37
Liu, G.38
Liashenko, A.39
Piskorz, P.40
Komaromi, I.41
Gomperts, R.42
Martin, R.L.43
Fox, D.J.44
Keith, T.45
Al-Laham, M.A.46
Peng, C.Y.47
Nanayakkara, A.48
Challacombe, M.49
Gill, P.M.W.50
Johnson, B.51
Chen, W.52
Wong, M.W.53
Andres, J.L.54
Gonzalez, C.55
Head-Gordon, M.56
Replogle, E.S.57
Pople, J.A.58
more..
-
17
-
-
84986533294
-
-
(b) Floris, F. M.; Tomasi, J.; Pascual-Ahuir, J. L. J. Comput. Chem. 1991, 12, 784-791.
-
(1991)
J. Comput. Chem.
, vol.12
, pp. 784-791
-
-
Floris, F.M.1
Tomasi, J.2
Pascual-Ahuir, J.L.3
-
18
-
-
0000837606
-
-
Caillet, J.; Claverie, P.; Pullman, B. Acta Crystallgr. 1978, B34, 3266-3272.
-
(1978)
Acta Crystallgr
, vol.B34
, pp. 3266-3272
-
-
Caillet, J.1
Claverie, P.2
Pullman, B.3
-
21
-
-
0345491105
-
-
(b) 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
-
24
-
-
26844534384
-
-
(b) Krishnan, R.; Binkley, J. S.; Seeger, R.; Pople, J. A. J. Chem. Phys. 1980, 72, 650-654.
-
(1980)
J. Chem. Phys.
, vol.72
, pp. 650-654
-
-
Krishnan, R.1
Binkley, J.S.2
Seeger, R.3
Pople, J.A.4
-
25
-
-
84986468715
-
-
(a) Clark, T.; Chandrasekhar, J.; Spitznagel, G. W.; Schleyer, P. v. R. J. Comput. Chem. 1983, 4, 294-301.
-
(1983)
J. Comput. Chem.
, vol.4
, pp. 294-301
-
-
Clark, T.1
Chandrasekhar, J.2
Spitznagel, G.W.3
Schleyer, P.V.R.4
-
26
-
-
36549091139
-
-
(b) Frisch, M. J.; Pople, J. A.; Binkley, J. S. J. Chem. Phys. 1984, 80, 3265-3269.
-
(1984)
J. Chem. Phys.
, vol.80
, pp. 3265-3269
-
-
Frisch, M.J.1
Pople, J.A.2
Binkley, J.S.3
-
27
-
-
84961981991
-
-
(a) Barone, V.; Cossi, M.; Tomasi, J. J. Chem. Phys. 1997, 107, 3210-3221.
-
(1997)
J. Chem. Phys.
, vol.107
, pp. 3210-3221
-
-
Barone, V.1
Cossi, M.2
Tomasi, J.3
-
28
-
-
84913870590
-
-
Weast, R. C, Ed.; Chemical Rubber: Cleveland, OH
-
(b) Handbook of Chemistry and Physics; Weast, R. C, Ed.; Chemical Rubber: Cleveland, OH, 1981.
-
(1981)
Handbook of Chemistry and Physics
-
-
-
30
-
-
0042041206
-
-
Rappé, A. K.; Casewit, C. J.; Colwell, K. S.; Goddard, W. A., III; Skiff, W. M. J. Am. Chem. Soc. 1992, 114, 10024-10035.
-
(1992)
J. Am. Chem. Soc.
, vol.114
, pp. 10024-10035
-
-
Rappé, A.K.1
Casewit, C.J.2
Colwell, K.S.3
Goddard, W.A.I.4
Skiff, W.M.5
-
31
-
-
84962453795
-
-
GAUSSIAN03 online manual of the PCM and CPCM
-
GAUSSIAN03 online manual of the PCM and CPCM: http://www.gaussian.com/g- ur/k-scrf.htm
-
-
-
-
34
-
-
84962392632
-
-
taken from
-
(b) Williams, R. taken from: http://icg.harvard.edu/~chem206/Fall-2001/ lectures/18-Acid-Based-Properties of Organic Molecules/pKacompilation.pdf
-
-
-
Williams, R.1
-
35
-
-
84961982801
-
-
Cluster-continuum is a hybrid approach that combines gasphase clustering by explicit solvent molecules and solvation of the cluster by the dielectric continuum: a
-
Cluster-continuum is a hybrid approach that combines gasphase clustering by explicit solvent molecules and solvation of the cluster by the dielectric continuum: (a) Pliego, J. R., Jr.; Riveros, J. M. J. Phys. Chem. A 2001, 105, 7241-7247.
-
(2001)
J. Phys. Chem. A
, vol.105
, pp. 7241-7247
-
-
Pliego Jr., J.R.1
Riveros, J.M.2
-
37
-
-
0032557286
-
-
(a) Li, J.; Hawkins, G. D.; Liotard, D. A.; Cramer, C. J.; Truhlar, D. G. Chem. Phys. Lett. 1998, 288, 293-298.
-
(1998)
Chem. Phys. Lett.
, vol.288
, pp. 293-298
-
-
Li, J.1
Hawkins, G.D.2
Liotard, D.A.3
Cramer, C.J.4
Truhlar, D.G.5
-
38
-
-
84961981270
-
-
(b) Giesen, D. J.; Hawkins, G. D.; Liotard, D. A.; Cramer, C. J.; Truhlar, D. G. Theor. Chem. Acc. 1997, 98, 85-109.
-
(1997)
Theor. Chem. Acc.
, vol.98
, pp. 85-109
-
-
Giesen, D.J.1
Hawkins, G.D.2
Liotard, D.A.3
Cramer, C.J.4
Truhlar, D.G.5
-
39
-
-
33748905333
-
-
(c) Chambers, C. C.; Cramer, C. J.; Truhlar, D. G. J. Phys. Chem. 1996, 100, 16385-16398.
-
(1996)
J. Phys. Chem.
, vol.100
, pp. 16385-16398
-
-
Chambers, C.C.1
Cramer, C.J.2
Truhlar, D.G.3
-
41
-
-
1542356431
-
-
Foresman, J. B.; Keith, T. A.; Wiberg, K. B.; Snoonian, J.; Frisch, M. J. J. Phys. Chem. 1996, 100, 16098-16104.
-
(1996)
J. Phys. Chem.
, vol.100
, pp. 16098-16104
-
-
Foresman, J.B.1
Keith, T.A.2
Wiberg, K.B.3
Snoonian, J.4
Frisch, M.J.5
-
42
-
-
84962424862
-
-
In this paper, the authors mentioned that they used the default setting of GAUSSIAN98 and GAUSSIAN03 and that the cavity was built by the UAHF method. They, however, performed the CPCM calculation with older version of GAUSSIAN03 revision A.01. It should be noted that the later and latest versions of GAUSSIAN03 revision B and revision C build the cavity by the UA0 method. If the reader would like to use the cavity built by the UAHF method in the CPCM or PCM calculation, it is necessary to use the option, RADII=UAHF as shown in Supporting Information Figure S1
-
Thompson, J. D.; Cramer, C. J.; Truhlar, D. G. J. Phys. Chem. A 2004, 108, 6532-6542. In this paper, the authors mentioned that they used the default setting of GAUSSIAN98 and GAUSSIAN03 and that the cavity was built by the UAHF method. They, however, performed the CPCM calculation with older version of GAUSSIAN03 (revision A.01). It should be noted that the later and latest versions of GAUSSIAN03 (revision B and revision C) build the cavity by the UA0 method. If the reader would like to use the cavity built by the UAHF method in the CPCM or PCM calculation, it is necessary to use the option, RADII=UAHF as shown in Supporting Information (Figure S1).
-
(2004)
J. Phys. Chem. A
, vol.108
, pp. 6532-6542
-
-
Thompson, J.D.1
Cramer, C.J.2
Truhlar, D.G.3
-
44
-
-
0000668799
-
-
(b) Park, J. H.; Hussam, A.; Couasnon, P.; Friz, D.; Carr, P. W. Anal. Chem. 1987, 59, 1970-1976.
-
(1987)
Anal. Chem.
, vol.59
, pp. 1970-1976
-
-
Park, J.H.1
Hussam, A.2
Couasnon, P.3
Friz, D.4
Carr, P.W.5
-
45
-
-
84961974409
-
-
(a) Liptak, M. D.; Gross, K. C.; Seybold, P. G.; Feldgus, S.; Shields, G. C. J. Am. Chem. Soc. 2002, 124, 6421-6427.
-
(2002)
J. Am. Chem. Soc.
, vol.124
, pp. 6421-6427
-
-
Liptak, M.D.1
Gross, K.C.2
Seybold, P.G.3
Feldgus, S.4
Shields, G.C.5
-
48
-
-
0037042277
-
-
(d) Lopez, X.; Schaefer, M.; Dejaegere, A.; Karplus, M. J. Am. Chem. Soc. 2002, 124, 5010-5018.
-
(2002)
J. Am. Chem. Soc.
, vol.124
, pp. 5010-5018
-
-
Lopez, X.1
Schaefer, M.2
Dejaegere, A.3
Karplus, M.4
-
49
-
-
0037149134
-
-
(e) Klici'c, J. J.; Friesner, R. A.; Liu, S.-Y.; Guida, W. C. J. Phys. Chem. A 2002, 106, 1327-1335.
-
(2002)
J. Phys. Chem. A
, vol.106
, pp. 1327-1335
-
-
Klici'c, J.J.1
Friesner, R.A.2
Liu, S.-Y.3
Guida, W.C.4
-
50
-
-
1642535349
-
-
(f) Fu, Y.; Liu, L.; Li, R.-Q.; Liu, R.; Guo, Q.-X. J. Am. Chem. Soc. 2004, 126, 814-822.
-
(2004)
J. Am. Chem. Soc.
, vol.126
, pp. 814-822
-
-
Fu, Y.1
Liu, L.2
Li, R.-Q.3
Liu, R.4
Guo, Q.-X.5
-
51
-
-
0242540027
-
-
(g) Klamt, A.; Eckart, F.; Diedenhofen, M.; Beck, M. E. J. Phys. Chem. A 2003, 107, 9380-9386.
-
(2003)
J. Phys. Chem. A
, vol.107
, pp. 9380-9386
-
-
Klamt, A.1
Eckart, F.2
Diedenhofen, M.3
Beck, M.E.4
-
52
-
-
1642502285
-
-
(h) Almerindo, G. I.; Tondo, D. W.; Pliego, J. R., Jr. J. Phys. Chem. A 2004, 108, 166-171.
-
(2004)
J. Phys. Chem. A
, vol.108
, pp. 166-171
-
-
Almerindo, G.I.1
Tondo, D.W.2
Pliego Jr., J.R.3
-
57
-
-
0010167895
-
-
Bamford, C. H, Tipper, C. F. H, Eds.; Elsevier Science: Amsterdam
-
(d) Ester Formation and Hydrolysis; Bamford, C. H, Tipper, C. F. H, Eds.; Elsevier Science: Amsterdam, 1972; Vol. 10.
-
(1972)
Ester Formation and Hydrolysis
, vol.10
-
-
-
58
-
-
0033535010
-
-
(a) Hæffner, F.; Hu, C.-H; Brinck, T.; Norin, T. J. Mol. Struct. (THEOCHEM) 1999, 459, 85-93.
-
(1999)
J. Mol. Struct. (THEOCHEM)
, vol.459
, pp. 85-93
-
-
Hæffner, F.1
Hu, C.-H.2
Brinck, T.3
Norin, T.4
-
59
-
-
0034701314
-
-
(b) Zhan, C.-G.; Landry, D. W.; Ornstein, R. L. J. Am. Chem. Soc. 2000, 122, 2621-2627.
-
(2000)
J. Am. Chem. Soc.
, vol.122
, pp. 2621-2627
-
-
Zhan, C.-G.1
Landry, D.W.2
Ornstein, R.L.3
-
60
-
-
0034250628
-
-
(c) Zhan, C.-G.; Landry, D. W.; Ornstein, R. L. J. Phys. Chem. A 2000, 104, 7672-7678.
-
(2000)
J. Phys. Chem. A
, vol.104
, pp. 7672-7678
-
-
Zhan, C.-G.1
Landry, D.W.2
Ornstein, R.L.3
|