-
1
-
-
33845468682
-
A comparison between entropies of aromatic compounds from quantum mechanical calculations and experiment
-
Kassaee, M. H.; Keffer, D. J.; Steele, W. V. A comparison between entropies of aromatic compounds from quantum mechanical calculations and experiment J. Mol. Struct. (THEOCHEM) 2007, 802, 23-34.
-
(2007)
J. Mol. Struct. (THEOCHEM)
, vol.802
, pp. 23-34
-
-
Kassaee, M.H.1
Keffer, D.J.2
Steele, W.V.3
-
2
-
-
0347037467
-
The calculation of molecular entropy using the semimpirical AMI method
-
Barrett, R. A.; Meier, R. J. The calculation of molecular entropy using the semimpirical AMI method. J. Mol. Struct. (THEOCHEM) 1996, 363, 203-209.
-
(1996)
J. Mol. Struct. (THEOCHEM)
, vol.363
, pp. 203-209
-
-
Barrett, R.A.1
Meier, R.J.2
-
3
-
-
0000212427
-
Ab initio statistical thermodynamical models for the computation of third-law entropies
-
East, A. L. L.; Radom, L. Ab initio statistical thermodynamical models for the computation of third-law entropies. J. Chem. Phys. 1997, 106, 6655-6674.
-
(1997)
J. Chem. Phys
, vol.106
, pp. 6655-6674
-
-
East, A.L.L.1
Radom, L.2
-
4
-
-
0037666045
-
-
Vansteenkiste, P.; Van Speybroeck, V.; Martin, G. B.; Waroquier, M. Ab Initio Calculation of Entropy and Heat Capacity of Gas-Phase n-Alkanes Using Internal Rotations. J. Phys. Chem. A 2003, 107, 3139-3145.
-
Vansteenkiste, P.; Van Speybroeck, V.; Martin, G. B.; Waroquier, M. Ab Initio Calculation of Entropy and Heat Capacity of Gas-Phase n-Alkanes Using Internal Rotations. J. Phys. Chem. A 2003, 107, 3139-3145.
-
-
-
-
5
-
-
1242328945
-
Prediction of gas phase thermodynamics function of polychlorinated dibenzo-p-dioxins using DFT
-
Wang, Z.-Y.; Zhai, Z.-C.; Wang, L.-S.; Chen, J.-L.; Kikuchi, O.; Watanabe, T. Prediction of gas phase thermodynamics function of polychlorinated dibenzo-p-dioxins using DFT. J. Mol. Struct. (THEOCHEM) 2004, 672, 97-104.
-
(2004)
J. Mol. Struct. (THEOCHEM)
, vol.672
, pp. 97-104
-
-
Wang, Z.-Y.1
Zhai, Z.-C.2
Wang, L.-S.3
Chen, J.-L.4
Kikuchi, O.5
Watanabe, T.6
-
6
-
-
0032495626
-
Identification and treatment of internal rotation in normal mode vibrational analysis
-
Ayala, P. Y.; Schlegel, H. B. Identification and treatment of internal rotation in normal mode vibrational analysis. J. Chem. Phys. 1998, 108, 2314-2325.
-
(1998)
J. Chem. Phys
, vol.108
, pp. 2314-2325
-
-
Ayala, P.Y.1
Schlegel, H.B.2
-
8
-
-
0141592344
-
Nitrobenzene rotational energy barrier: A survey of several ab initio methods
-
Sancho-García, J. C.; Pérez-Jiménez, A. J. Nitrobenzene rotational energy barrier: a survey of several ab initio methods. J. Chem. Phys. 2003, 119, 5121-5127.
-
(2003)
J. Chem. Phys
, vol.119
, pp. 5121-5127
-
-
Sancho-García, J.C.1
Pérez-Jiménez, A.J.2
-
9
-
-
3743079785
-
Energetic Consequences of the Multidimensional Nature of Internal Rotation in Acetaldehyde
-
Goodman, L.; Kundu, T.; Leszczynski, J. Energetic Consequences of the Multidimensional Nature of Internal Rotation in Acetaldehyde. J. Am. Chem. Soc. 1995, 117, 2082-2088.
-
(1995)
J. Am. Chem. Soc
, vol.117
, pp. 2082-2088
-
-
Goodman, L.1
Kundu, T.2
Leszczynski, J.3
-
10
-
-
34547648492
-
Origin of threefold symmetric torsional potential of methyl group in 4-methylstyrene
-
1-10
-
Sinha, R. K.; Pradhan, B.; Singh, B. P.; Kundua, T.; Biswas, P.; Chakraborty, T. Origin of threefold symmetric torsional potential of methyl group in 4-methylstyrene. J. Chem. Phys. 2006, 124, 144316 (1-10).
-
(2006)
J. Chem. Phys
, vol.124
, pp. 144316
-
-
Sinha, R.K.1
Pradhan, B.2
Singh, B.P.3
Kundua, T.4
Biswas, P.5
Chakraborty, T.6
-
11
-
-
0003825713
-
-
NIST, National Institute of Standards and Technology, available at
-
NIST. Computational Chemistry Comparison and Benchmark Data-Base; National Institute of Standards and Technology, 2006; available at http://srdata.nist.gov/cccbdb/.
-
(2006)
Computational Chemistry Comparison and Benchmark Data-Base
-
-
-
12
-
-
0001495896
-
The methylbenzenes-I. Vapor-phase vibrational fundamentals, internal rotations and a modified valence force field
-
Draeger, J. A. The methylbenzenes-I. Vapor-phase vibrational fundamentals, internal rotations and a modified valence force field. Spectrochim. Acta 1985, 41A, 607-627.
-
(1985)
Spectrochim. Acta
, vol.41 A
, pp. 607-627
-
-
Draeger, J.A.1
-
13
-
-
0031187301
-
Thermodynamic Equilibria in Xylene Isomerization. 3. The Thermodynamic Properties of o-Xylene
-
Chirico, R. D.; Knipmeyer, S. E.; Nguyen, A.; Cowell, A. B.; Reynolds, J. W.; Steele, W. V. Thermodynamic Equilibria in Xylene Isomerization. 3. The Thermodynamic Properties of o-Xylene. J. Chem. Eng. Data 1997, 42, 758-771.
-
(1997)
J. Chem. Eng. Data
, vol.42
, pp. 758-771
-
-
Chirico, R.D.1
Knipmeyer, S.E.2
Nguyen, A.3
Cowell, A.B.4
Reynolds, J.W.5
Steele, W.V.6
-
14
-
-
33845386632
-
-
The National Institute for Petroleum and Energy Research: Bartlesville, OK
-
Collier, W. B. Therpoly; The National Institute for Petroleum and Energy Research: Bartlesville, OK, 1985.
-
(1985)
Therpoly
-
-
Collier, W.B.1
-
15
-
-
0000398319
-
The thermodynamic properties to the temperature 700 K of naphthalene and of 2,7-dimethylnaphthalene
-
Chirico, R. D.; Knipmeyer, S. E.; Nguyen, A.; Steele, W. V. The thermodynamic properties to the temperature 700 K of naphthalene and of 2,7-dimethylnaphthalene. J. Chem. Thermodyn. 1993, 25, 1461-1494.
-
(1993)
J. Chem. Thermodyn
, vol.25
, pp. 1461-1494
-
-
Chirico, R.D.1
Knipmeyer, S.E.2
Nguyen, A.3
Steele, W.V.4
-
16
-
-
34948824958
-
-
Chirico, R. D. Private communication with W. V. Steele, 2007.
-
Chirico, R. D. Private communication with W. V. Steele, 2007.
-
-
-
-
18
-
-
34948906357
-
-
Frisch, M. J, Trucks, G. W, Schlegel, H. B, Scuseria, G. E, Robb, M. A, Cheeseman, J. R, Zakrzewski, V. G, Montgomery, J. A, 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
-
Frisch, M. J.; Trucks, G. W.; Schlegel, H. B.; Scuseria, G. E.; Robb, M. A.; Cheeseman, J. R.; Zakrzewski, V. G.; Montgomery, J. A.; 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.
-
-
-
-
20
-
-
0003456091
-
-
Thermodynamics Research Center TRC, Boulder, CO
-
Frenkel, M.; Marsh, K. N.; Wilhoit, R. C.; Kabo, G. J.; Roganov, G. N. Thermodynamics of Organic Compounds in the Gas State; Thermodynamics Research Center (TRC): Boulder, CO, 1994; Vol. II.
-
(1994)
Thermodynamics of Organic Compounds in the Gas State
, vol.2
-
-
Frenkel, M.1
Marsh, K.N.2
Wilhoit, R.C.3
Kabo, G.J.4
Roganov, G.N.5
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