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Towards highly accurate ab initio thermochemistry of larger systems: Benzene.
- Source :
-
Journal of Chemical Physics . 7/28/2011, Vol. 135 Issue 4, p044513. 10p. - Publication Year :
- 2011
-
Abstract
- The high accuracy extrapolated ab initio thermochemistry (HEAT) protocol is applied to compute the total atomization energy (TAE) and the heat of formation of benzene. Large-scale coupled-cluster calculations with more than 1500 basis functions and 42 correlated electrons as well as zero-point energies based on full cubic and (semi)diagonal quartic force fields obtained with the coupled-cluster singles and doubles with perturbative treatment of the triples method and atomic natural orbital (ANO) triple- and quadruple-zeta basis sets are presented. The performance of modifications to the HEAT scheme and the scaling properties of its contributions with respect to the system size are investigated. A purely quantum-chemical TAE and associated conservative error bar of 5463.0 ± 3.1 kJ mol-1 are obtained, while the corresponding 95% confidence interval, based on a statistical analysis of HEAT results for other and related molecules, is ± 1.8 kJ mol-1. The heat of formation of benzene is determined to be 101.5 ± 2.0 kJ mol-1 and 83.9 ± 2.1 kJ mol-1 at 0 K and 298.15 K, respectively. [ABSTRACT FROM AUTHOR]
Details
- Language :
- English
- ISSN :
- 00219606
- Volume :
- 135
- Issue :
- 4
- Database :
- Academic Search Index
- Journal :
- Journal of Chemical Physics
- Publication Type :
- Academic Journal
- Accession number :
- 63502023
- Full Text :
- https://doi.org/10.1063/1.3609250