A purely ab initio spectroscopic quality quartic force field for acetylene
The quartic force field of acetylene was determined using the CCSD(T) method (coupled cluster with all single and double substitutions and quasiperturbative inclusion of connected triple excitations) ...
The quartic force field of acetylene was determined using the CCSD(T) method (coupled cluster with all single and double substitutions and quasiperturbative inclusion of connected triple excitations) ...
Potential energy surfaces and branching ratio of the dissociative recombination reaction HCNH + + e–: An ab initio molecular orbital study
Two-dimensional potential energy surfaces for the dissociative recombination reaction, HCNH + + e– " align="bottom"/> (HCNH)* " align="bottom"/> HNC/HCN + H, have been calculated by the CASSCF...
Two-dimensional potential energy surfaces for the dissociative recombination reaction, HCNH + + e– " align="bottom"/> (HCNH)* " align="bottom"/> HNC/HCN + H, have been calculated by the CASSCF...
Assessment of complete basis set methods for calculation of enthalpies of formation
J. Chem. Phys. 108, 692 (1998); doi:10.1063/1.475442
Issue Date: 8 January 1998
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Three complete basis set models of Petersson et al. [J. Chem. Phys. 104, 2598 (1996)], CBS-Q, CBS-q, and CBS-4, have been assessed on the G2 neutral test set of 148 molecules [J. Chem. Phys. 106, 1063 (1997)]. The average absolute deviations with experiment of the calculated enthalpies of formation from the three CBS methods are 1.57 kcal/mol (CBS-Q), 2.13 kcal/mol (CBS-q), and 3.06 kcal/mol (CBS-4). The maximum deviations of the methods are 11.2, 10.3, and 14.4 kcal/mol. respectively. The most accurate method, CBS-Q, has an average absolute deviation similar to that of G2 theory. The three CBS methods have also been assessed on a 40 molecule set using isodesmic bond separation reactions to calculate enthalpies of formation. There is a significant improvement in the accuracy of the enthalpies compared to those calculated using atomization energies, although not as much as for G2 theory. In a test on naphthalene, enthalpies calculated using the CBS methods have large deviations. The CBS-Q method has a deviation of 28.7 kcal/mol and, surprisingly, the deviation increases to 34.3 kcal/mol when isodesmic bond separation reaction energies are used. ©1998 American Institute of Physics.
| History: | Received 28 April 1997; accepted 10 September 1997 |
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- Comment on "Assessment of complete basis set methods for calculation of enthalpies of formation" [J. Chem. Phys. 108, 692 (1998)]
J. A. Montgomery, Jr. et al.
J. Chem. Phys. 109, 6505 (1998)
KEYWORDS and PACS
- 05.70.Ce
Statistical physics and thermodynamics Thermodynamics Thermodynamic functions and equations of state - 65.50.+m
Thermal properties of condensed matter Thermodynamic properties and entropy - 82.60.Cx
Physical chemistry Chemical thermodynamics Enthalpies of combustion, reaction, and formation - YEAR: 1998
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0021-9606 (print)
1089-7690 (online)
AIP
REFERENCES (16)
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- L. A. Curtiss, K. Raghavachari, P. C. Redfern, and J. A. Pople, J. Chem. Phys. 106, 1063 (1997).
- L. A. Curtiss, K. Raghavachari, G. W. Trucks, and J. A. Pople, J. Chem. Phys. 94, 7221 (1991).
- L. A. Curtiss, K. Raghavachari, and J. A. Pople, J. Chem. Phys. 98, 1293 (1993).
- (a) B. J. Smith and L. Radom,
J. Phys. Chem. 99, 6468 (1995) ;
(b) L. A. Curtiss, P. Redfern, B. J. Smith, and L. Radom, J. Chem. Phys. 104, 5148 (1996). - G. A. Petersson, T. G. Tensfeldt, and J. A. Montgomery, Jr., J. Chem. Phys. 94, 6091 (1991).
- J. W. Ochterski, G. A. Petersson, and K. Wiberg,
J. Am. Chem. Soc. 117, 11299 (1995) . - J. W. Ochterski, G. A. Petersson, and J. A. Montgomery, J. Chem. Phys. 104, 2598 (1996).
- M. J. Frisch, G. W. Trucks, H. B. Schlegel, P. M. W. Gill, B. G. Johnson, M. A. Robb, J. R. Cheeseman, T. A. Keith, G. A. Petersson, J. A. Montgomery, K. Raghavachari, M. A. Al-Laham, V. G. Zakrzewski, J. V. Ortiz, J. B. Foresman, J. Cioslowski, B. B. Stefanov, A. Nanayakkara, M. Challacombe, C. Y. Peng, P. Y. Ayala, W. Chen, M. W. Wong, J. L. Andres, E. S. Replogle, R. Gomperts, R. L. Martin, D. J. Fox, J. S. Binkley, D. J. DeFrees, J. Baker, J. P. Stewart, M. Head-Gordon, C. Gonzales, and J. A. Pople, GAUSSIAN 94 (Gaussian, Inc. Pittsburgh, PA, 1995).
- R. S. Grev and H. F. Schaefer III, J. Chem. Phys. 97, 8389 (1992).
- A. Nicolaides and L. Radom,
Mol. Phys. 88, 759 (1996) . - K. Raghavachari, B. B. Stefanov, and L. A. Curtiss, J. Chem. Phys. 106, 6764 (1997).
- K. Raghavachari, B. B. Stefanov, and L. A. Curtiss,
Mol. Phys. 91, 555 (1997) . - W. J. Hehre, R. Ditchfield, L. Radom, and J. A. Pople, J. Am. Chem. Soc. 92, 4796 (1970).
- J. B. Pedley, R. D. Naylor, and S. P. Kirby, Thermochemical Data of Organic Compounds, 2nd ed. (Chapman and Hall, New York, 1986);
- G. A. Petersson (private communication).
- R. L. Asher, E. H. Appelman, and B. Ruscic, J. Chem. Phys. 105, 9781 (1996).
