-
7
-
-
0000441613
-
-
(a) Steckler, R.; Schwenke, D. W.; Brown, F. B.; Truhlar, D. G. Chem. Phys. Lett. 1985, 121, 475.
-
(1985)
Chem. Phys. Lett.
, vol.121
, pp. 475
-
-
Steckler, R.1
Schwenke, D.W.2
Brown, F.B.3
Truhlar, D.G.4
-
8
-
-
36549097287
-
-
(b) Schwenke, D. W.; Steckler, R.; Brown, F. B.; Truhlar, D. G. J. Chem. Phys. 1986, 84, 5706.
-
(1986)
Chem. Phys.
, vol.84
, pp. 5706
-
-
Schwenke, D.W.1
Steckler, R.2
Brown, F.B.3
Truhlar, D.G.J.4
-
9
-
-
36549105009
-
-
(c) Schwenke, D. W.; Steckler, R.; Brown, F. B.; Truhlar, D. G. J. Chem. Phys. 1987, 86, 2443.
-
(1987)
J. Chem. Phys.
, vol.86
, pp. 2443
-
-
Schwenke, D.W.1
Steckler, R.2
Brown, F.B.3
Truhlar, D.G.4
-
10
-
-
35948999360
-
-
Lynch, G. C.; Steckler, R.; Schwenke, D. W.; Varandas, A. J. C.; Truhlar, D. G.; Garrett, B. C. J. Chem. Phys. 1991, 94, 7136.
-
(1991)
J. Chem. Phys.
, vol.94
, pp. 7136
-
-
Lynch, G.C.1
Steckler, R.2
Schwenke, D.W.3
Varandas, A.J.C.4
Truhlar, D.G.5
Garrett, B.C.6
-
11
-
-
0002070504
-
-
(a) Mielke, S. L.; Lynch, G. C.; Truhlar, D. G.; Schwenke, D. W. Chem. Phys. Lett. 1993, 213, 10.
-
(1993)
Chem. Phys. Lett.
, vol.213
, pp. 10
-
-
Mielke, S.L.1
Lynch, G.C.2
Truhlar, D.G.3
Schwenke, D.W.4
-
12
-
-
4244100485
-
-
erratum
-
(b) Mielke, S. L.; Lynch, G. C.; Truhlar, D. G.; Schwenke, D. W. Chem. Phys. Lett. 1994, 277, 173 (erratum).
-
(1994)
Chem. Phys. Lett.
, vol.277
, pp. 173
-
-
Mielke, S.L.1
Lynch, G.C.2
Truhlar, D.G.3
Schwenke, D.W.4
-
13
-
-
0001352547
-
-
Schwenke, D. W.; Tucker, S. C.; Steckler, R.; Brown, F. B.; Lynch, G. C.; Truhlar, D. G. J. Chem. Phys. 1989, 90, 3110.
-
(1989)
J. Chem. Phys.
, vol.90
, pp. 3110
-
-
Schwenke, D.W.1
Tucker, S.C.2
Steckler, R.3
Brown, F.B.4
Lynch, G.C.5
Truhlar, D.G.6
-
14
-
-
0031591333
-
-
Ramachandran, B.; Senekowitsch, J.; Wyatt, R. E. Chem. Phys. Lett. 1997, 270, 387.
-
(1997)
Chem. Phys. Lett.
, vol.270
, pp. 387
-
-
Ramachandran, B.1
Senekowitsch, J.2
Wyatt, R.E.3
-
15
-
-
0000332949
-
-
Allison, T. C.; Ramachandran, B.; Senekowitsch, J.; Truhlar, D. G.; Wyatt, R. E. THEOCHEM 1998, 454, 307.
-
(1998)
THEOCHEM
, vol.454
, pp. 307
-
-
Allison, T.C.1
Ramachandran, B.2
Senekowitsch, J.3
Truhlar, D.G.4
Wyatt, R.E.5
-
17
-
-
0033578767
-
-
Zhang, H.; Ramachandran, B.; Senekowitsch, J.; Wyatt, R. E. THEOCHEM 1999, 487, 75.
-
(1999)
THEOCHEM
, vol.487
, pp. 75
-
-
Zhang, H.1
Ramachandran, B.2
Senekowitsch, J.3
Wyatt, R.E.4
-
18
-
-
0030125534
-
-
Mok, D. K. W.; Neumann, R.; Handy, N. C. J. Phys. Chem. 1996, 100, 6225.
-
(1996)
J. Phys. Chem.
, vol.100
, pp. 6225
-
-
Mok, D.K.W.1
Neumann, R.2
Handy, N.C.3
-
19
-
-
0001668460
-
-
Gritsenko, O. V.; Schipper, P. R. T.; Baerends, E. J. J. Chem. Phys. 1997, 107, 5007.
-
(1997)
J. Chem. Phys.
, vol.107
, pp. 5007
-
-
Gritsenko, O.V.1
Schipper, P.R.T.2
Baerends, E.J.3
-
20
-
-
0345491105
-
-
Lee, C.; Yang, W.; Parr, R. G. Phys. Rev. B 1988, 37, 785.
-
(1988)
Phys. Rev. B
, vol.37
, pp. 785
-
-
Lee, C.1
Yang, W.2
Parr, R.G.3
-
22
-
-
0000216001
-
-
Vosko, S. J.; Wilk, L.; Nusair, M. Can. J. Phys. 1980, 58, 1200.
-
(1980)
Can. J. Phys.
, vol.58
, pp. 1200
-
-
Vosko, S.J.1
Wilk, L.2
Nusair, M.3
-
25
-
-
0001372389
-
-
Gordon, M. S.; Nguyen, K. A.; Truhlar, D. G. J. Phys. Chem. 1989, 93, 7356.
-
(1989)
J. Phys. Chem.
, vol.93
, pp. 7356
-
-
Gordon, M.S.1
Nguyen, K.A.2
Truhlar, D.G.3
-
27
-
-
0001360843
-
-
Fast, P. L.; Corchado, J.; Sanchez, M. L.; Truhlar, D. G. J. Phys. Chem. A 1999, 103, 3139.
-
(1999)
J. Phys. Chem. A
, vol.103
, pp. 3139
-
-
Fast, P.L.1
Corchado, J.2
Sanchez, M.L.3
Truhlar, D.G.4
-
29
-
-
0001360843
-
-
Fast, P. L.; Corchado, J. C.; Sanchez, M. L.; Truhlar, D. G. J. Phys. Chem. A 1999, 103, 5129.
-
(1999)
J. Phys. Chem. A
, vol.103
, pp. 5129
-
-
Fast, P.L.1
Corchado, J.C.2
Sanchez, M.L.3
Truhlar, D.G.4
-
30
-
-
0000237719
-
-
Fast, P. L.; Sanchez, M. L.; Corchado, J. C.; Truhlar, D. G. J. Chem. Phys. 1999, 110, 11679.
-
(1999)
J. Chem. Phys.
, vol.110
, pp. 11679
-
-
Fast, P.L.1
Sanchez, M.L.2
Corchado, J.C.3
Truhlar, D.G.4
-
31
-
-
0001317989
-
-
Fast, P. L.; Sanchez, M. L.; Truhlar, D. G. Chem. Phys. Lett. 1999, 306, 407.
-
(1999)
Chem. Phys. Lett.
, vol.306
, pp. 407
-
-
Fast, P.L.1
Sanchez, M.L.2
Truhlar, D.G.3
-
32
-
-
0002060359
-
-
Tratz, C. M.; Fast, P. L.; Truhlar, D. G. PCCP 1999, 2, 14.
-
(1999)
PCCP
, vol.2
, pp. 14
-
-
Tratz, C.M.1
Fast, P.L.2
Truhlar, D.G.3
-
36
-
-
0000927464
-
-
Curtiss, L. A.; Raghavachari, K.; Redfern, P. C.; Pople, J. A. J. Chem. Phys. 2000, 112, 1125.
-
(2000)
J. Chem. Phys.
, vol.112
, pp. 1125
-
-
Curtiss, L.A.1
Raghavachari, K.2
Redfern, P.C.3
Pople, J.A.4
-
37
-
-
2942538032
-
-
Zhao, Y.; Lynch, B. J.; Truhlar, D. G. J. Phys. Chem. A 2004, 108, 4786.
-
(2004)
J. Phys. Chem. A
, vol.108
, pp. 4786
-
-
Zhao, Y.1
Lynch, B.J.2
Truhlar, D.G.3
-
39
-
-
12444279045
-
-
Zhao, Y.; Lynch, B. J.; Truhlar, D. G. PCCP 2005, 7, 43.
-
(2005)
PCCP
, vol.7
, pp. 43
-
-
Zhao, Y.1
Lynch, B.J.2
Truhlar, D.G.3
-
43
-
-
31544468590
-
-
Ramachandran, B.; Vegesna, N. S.; Peterson, K. A. J. Phys. Chem. A 2003, 107, 7983.
-
(2003)
J. Phys. Chem. A
, vol.107
, pp. 7983
-
-
Ramachandran, B.1
Vegesna, N.S.2
Peterson, K.A.3
-
49
-
-
15744375697
-
-
Gaussian, Inc.: Wallingford, CT
-
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.; Iyengar, 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.; Bakken, V.; Adamo, C.; Jaramillo, J.; Gomperts, R.; Stratmann, R. E.; Yazyev, O.; Austin, A. J.; Cammi, 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 C.02; Gaussian, Inc.: Wallingford, CT, 2004.
-
(2004)
Gaussian 03, Revision C.02
-
-
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
Iyengar, 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
Bakken, V.36
Adamo, C.37
Jaramillo, J.38
Gomperts, R.39
Stratmann, R.E.40
Yazyev, O.41
Austin, A.J.42
Cammi, R.43
Pomelli, C.44
Ochterski, J.W.45
Ayala, P.Y.46
Morokuma, K.47
Voth, G.A.48
Salvador, P.49
Dannenberg, J.J.50
Zakrzewski, V.G.51
Dapprich, S.52
Daniels, A.D.53
Strain, M.C.54
Farkas, O.55
Malick, D.K.56
Rabuck, A.D.57
Raghavachari, K.58
Foresman, J.B.59
Ortiz, J.V.60
Cui, Q.61
Baboul, A.G.62
Clifford, S.63
Cioslowski, J.64
Stefanov, B.B.65
Liu, G.66
Liashenko, A.67
Piskorz, P.68
Komaromi, I.69
Martin, R.L.70
Fox, D.J.71
Keith, T.72
Al-Laham, M.A.73
Peng, C.Y.74
Nanayakkara, A.75
Challacombe, M.76
Gill, P.M.W.77
Johnson, B.78
Chen, W.79
Wong, M.W.80
Gonzalez, C.81
Pople, J.A.82
more..
-
50
-
-
31544435364
-
-
note
-
For example, the route statement "# OLYP/basjs IOp (3/78 = -1)" results in an OPTX calculation.
-
-
-
-
51
-
-
0000216001
-
-
Vosko, S. H.; Wilk, L.; Nusair, M. Can. J. Phys. 1980, 58, 1200.
-
(1980)
Can. J. Phys.
, vol.58
, pp. 1200
-
-
Vosko, S.H.1
Wilk, L.2
Nusair, M.3
-
52
-
-
84858534379
-
-
http://comp.chem.umn.edu/database/.
-
-
-
-
53
-
-
31544463434
-
-
Ph.D. Thesis, Johann Wolfgang Goethe Universitaet, Frankfurt am Main, Germany
-
Surfit is described in Spektroskopische Eigenschaften aus electronischen Wellenfunktionen. Senekowitsch, J. Ph.D. Thesis, Johann Wolfgang Goethe Universitaet, Frankfurt am Main, Germany, 1988.
-
(1988)
-
-
Senekowitsch, J.1
-
56
-
-
0037149752
-
-
Ruscic, B.; Wagner, A. F.; Harding, L. B.; Asher, R. L.; Feller, D.; Dixon, D. A.; Peterson, K. A.; Song, Y.; Qian, X.; Ng, C.-Y.; Liu, J.; Chen, W.; Schwenke, D. W. J. Phys. Chem. A 2002, 106, 2727.
-
(2002)
J. Phys. Chem. A
, vol.106
, pp. 2727
-
-
Ruscic, B.1
Wagner, A.F.2
Harding, L.B.3
Asher, R.L.4
Feller, D.5
Dixon, D.A.6
Peterson, K.A.7
Song, Y.8
Qian, X.9
Ng, C.-Y.10
Liu, J.11
Chen, W.12
Schwenke, D.W.13
-
57
-
-
0000626886
-
NIST-JANAF thermochemical tables
-
American Institute of Physics: Woodsbudy, NY
-
Chase, M. W., Ed. NIST-JANAF thermochemical tables. Phys. Chem. Ref. Data Monograph, 4th ed.; American Institute of Physics: Woodsbudy, NY, 1998.
-
(1998)
Phys. Chem. Ref. Data Monograph, 4th Ed.
-
-
Chase, M.W.1
-
58
-
-
84858534377
-
-
http://webbook.nist.gov/chemistry.
-
-
-
-
60
-
-
84937222271
-
NIST computational chemistry comparison and benchmark database, release 10
-
August
-
NIST Computational Chemistry Comparison and Benchmark Database, Release 10, August 2004 (NIST Standard Reference Database 101) (http://srdata.nist.gov/ cccbdb/).
-
(2004)
NIST Standard Reference Database
, vol.101
-
-
-
62
-
-
31544457509
-
-
note
-
SO are degeneracy-averaged experimental multiplet energies.
-
-
-
-
64
-
-
0042380153
-
-
(b) Boese, A. D.; Martin, J. M. L.; Handy, N. C. J. Chem. Phys. 2003, 119, 3005.
-
(2003)
J. Chem. Phys.
, vol.119
, pp. 3005
-
-
Boese, A.D.1
Martin, J.M.L.2
Handy, N.C.3
-
66
-
-
0037422363
-
-
(a) Lynch, B. J.; Zhao, Y.; Truhlar, D. G. J. Phys. Chem. A 2003, 107, 1384.
-
(2003)
J. Phys. Chem. A
, vol.107
, pp. 1384
-
-
Lynch, B.J.1
Zhao, Y.2
Truhlar, D.G.3
-
67
-
-
1542405228
-
-
(b) Zhao, Y.; Pu, J.; Lynch, B. J.; Truhlar, D. G. PCCP 2004, 6, 673.
-
(2004)
PCCP
, vol.6
, pp. 673
-
-
Zhao, Y.1
Pu, J.2
Lynch, B.J.3
Truhlar, D.G.4
-
68
-
-
7544222355
-
-
Sinha, P.; Boesch, S. E.; Gu, C.; Wheeler, R. A.; Wilson, A. K. J. Phys. Chem. A 2004, 108, 9213.
-
(2004)
J. Phys. Chem. A
, vol.108
, pp. 9213
-
-
Sinha, P.1
Boesch, S.E.2
Gu, C.3
Wheeler, R.A.4
Wilson, A.K.5
-
70
-
-
4143129098
-
-
Johnson, E. R.; Wolkow, R. A.; DiLabio, G. A. Chem. Phys. Lett. 2004, 394, 334.
-
(2004)
Chem. Phys. Lett.
, vol.394
, pp. 334
-
-
Johnson, E.R.1
Wolkow, R.A.2
DiLabio, G.A.3
|