-
5
-
-
0032567819
-
-
Langhoff SR, Bauschlicher CW, Hudgins DM, Sandford SA, Allamandola LJ (1998) J Phys Chem 102: 1632
-
(1998)
J Phys Chem
, vol.102
, pp. 1632
-
-
Langhoff, S.R.1
Bauschlicher, C.W.2
Hudgins, D.M.3
Sandford, S.A.4
Allamandola, L.J.5
-
10
-
-
0001645699
-
-
Sosa C, Andzelm J, Elkin BC, Wimmer E, Dobbs KD, Dixon DA (1992) J Phys Chem 96: 6630
-
(1992)
J Phys Chem
, vol.96
, pp. 6630
-
-
Sosa, C.1
Andzelm, J.2
Elkin, B.C.3
Wimmer, E.4
Dobbs, K.D.5
Dixon, D.A.6
-
16
-
-
0020843873
-
-
Pulay P, Fogarasi G, Pongor G, Boggs JE, Vargha A (1983) J Am Chem Soc 105: 7037
-
(1983)
J Am Chem Soc
, vol.105
, pp. 7037
-
-
Pulay, P.1
Fogarasi, G.2
Pongor, G.3
Boggs, J.E.4
Vargha, A.5
-
20
-
-
84983920787
-
-
Pople JA. Schlegel HB. Krishnan R, DeFrees DJ, Binkley JS, Frisch MJ, Whiteside RA, Hout RF, Hehre WJ (1981) Int J Quantum Chem Quantum Chem Symp 15: 269
-
(1981)
Int J Quantum Chem Quantum Chem Symp
, vol.15
, pp. 269
-
-
Pople, J.A.1
Schlegel, H.B.2
Krishnan, R.3
DeFrees, D.J.4
Binkley, J.S.5
Frisch, M.J.6
Whiteside, R.A.7
Hout, R.F.8
Hehre, W.J.9
-
26
-
-
36549099158
-
-
Yamaguchi Y, Frisch M, Gaw J, Schaefer HF, Binkley JS (1986) J Chem Phys 84: 2262
-
(1986)
J Chem Phys
, vol.84
, pp. 2262
-
-
Yamaguchi, Y.1
Frisch, M.2
Gaw, J.3
Schaefer, H.F.4
Binkley, J.S.5
-
29
-
-
33847599187
-
-
Thomas JR, DeLeeuw BJ, Vacek G, Crawford TD, Yamagucki Y, Schaefer HF (1993) J Chem Phys 99: 403
-
(1993)
J Chem Phys
, vol.99
, pp. 403
-
-
Thomas, J.R.1
DeLeeuw, B.J.2
Vacek, G.3
Crawford, T.D.4
Yamagucki, Y.5
Schaefer, H.F.6
-
32
-
-
0039461220
-
-
http: www.emsl.pnl.gov: 2080 forms basisform.html
-
-
-
-
38
-
-
0003464216
-
-
Mallard WG, Linstrom PJ (eds), National Institute of Standards and Technology, Gaithersburg, Md
-
Fundamental frequencies from: Shimanouchi T (2000) In: Mallard WG, Linstrom PJ (eds) NIST chemistry WebBook. NIST Standard Reference Database Number 69, National Institute of Standards and Technology, Gaithersburg, Md (http: //webbook.nist.gov)
-
(2000)
NIST Chemistry Webbook. NIST Standard Reference Database Number 69
-
-
Shimanouchi, T.1
-
39
-
-
0004133516
-
-
Gaussian. Pittsburgh, Pa
-
Frisch MJ, Trucks GW. Schlegel HB, Scuseria GE, Robb MA, Cheeseman JR, Zakrzewski VG, Montgomery JA Jr, Stratmann RE, Burant JC. Dapprich S, Millam JM, Daniels AD, Kudin KN, Strain MC, Farkas O, Tomasi J, Barone V, Cossi M, Cammi R. Mennucci B, Pomelli C, Adamo C, Clifford S, Ochterski J. Petersson GA, Ayala PY, Cui Q, Morokuma K, Malick DK, Rabuck AD, Raghavachari K. Foresman JB, Cioslovvski J, Ortiz JV, Stefanov BB, Liu G, Liashenko A, Piskorz P, Komaromi I, Gomperts R, Martin RL, Fox DJ, Keith T. Al-Laham MA. Peng CY, Nanayakkara A, Gonzalez C. Challacombe M, Gill PMW, Johnson B, Chen W. Wong MW, Andres JL, Gonzalez C. Head-Gordon M, Replogle ES, Pople JA (1988) Gaussian 98, Gaussian. Pittsburgh, Pa
-
(1988)
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 J.A., Jr.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
Cioslovvski, J.34
Ortiz, J.V.35
Stefanov, B.B.36
Liu, G.37
Liashenko, A.38
Piskorz, P.39
Komaromi, I.40
Gomperts, R.41
Martin, R.L.42
Fox, D.J.43
Keith, T.44
Al-Laham, M.A.45
Peng, C.Y.46
Nanayakkara, A.47
Gonzalez, C.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..
-
41
-
-
0009356326
-
-
Yarkony DR (ed). World Scientific, Singapore
-
Curtiss LA (1995) In: Yarkony DR (ed) Modern electronic structure theory, part II. World Scientific, Singapore, p 991
-
(1995)
Modern Electronic Structure Theory
, Issue.PART II
, pp. 991
-
-
Curtiss, L.A.1
-
47
-
-
0002851019
-
-
Ziesche P, Eschrig H (ed). Akademie, Berlin
-
Perdew JP (1991) In: Ziesche P, Eschrig H (ed) Electronic structure of solids. Akademie, Berlin, pp 11
-
(1991)
Electronic Structure of Solids
, pp. 11
-
-
Perdew, J.P.1
-
48
-
-
0039461219
-
-
http: www.chem.wayne.edu schlegel supp-mat
-
-
-
-
50
-
-
33645949559
-
-
Francl MM. Petro WJ, Hehre WJ, Binkley JS, Gordon MS, DeFrees DJ. Pople JA (1982) J Chem Phys 77: 3654
-
(1982)
J Chem Phys
, vol.77
, pp. 3654
-
-
Francl, M.M.1
Petro, W.J.2
Hehre, W.J.3
Binkley, J.S.4
Gordon, M.S.5
DeFrees, D.J.6
Pople, J.A.7
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