| Molecule/Transition State | Description | Reference |
| ethanol | Optimized by M06-2X/6-311+G(2df,2p) method; including animated normal-mode vibrations. | 1 |
| 1-butanol | Optimized by MPW1K/6-311+G(2df,2p) method | 1 |
| 1-pentyl radical | Optimized by M06-2X/6-311+G(2df,2p) method | 1 |
| 2-pentyl radical | Optimized by M06-2X/6-311+G(2df,2p) method | 2 |
| pentyl 1-4 HT TS | Saddle point and Animated reaction path of 1-pentyl --> 2-pentyl reaction; saddle points optimized by M06-2X/MG3S method; reaction path calculated using PES obtained by MCSI method. | 2 |
| n-hexane | Optimized by M06-2X/6-311+G(2df,2p) method | 3 |
| 2-methylpentane | Optimized by M06-2X/6-311+G(2df,2p) method | 3 |
| 1-hexyl | Optimized by M06-2X/6-311+G(2df,2p) method | 3 |
| 2-hexyl | Optimized by M06-2X/6-311+G(2df,2p) method | 3 |
| 3-hexyl | Optimized by M06-2X/6-311+G(2df,2p) method | 3 |
| 4-methylpent-1-yl | Optimized by M06-2X/6-311+G(2df,2p) method | 3 |
| 4-methylpent-2-yl | Optimized by M06-2X/6-311+G(2df,2p) method | 3 |
| 2-methylpent-1-yl | Optimized by M06-2X/6-311+G(2df,2p) method | 3 |
| 2-methylpent-2-yl | Optimized by M06-2X/6-311+G(2df,2p) method | 3 |
1. "Practical Methods for Including Torsional Anharmonicity in Thermochemical Calculations on Complex Molecules: The Internal-Coordinate Multi-Structural Approximation," J. Zheng, T. Yu, E. Papajak, I, M. Alecu, S. L. Mielke, and D. G. Truhlar, Physical Chemistry Chemical Physics 13, 10885-10907 (2011).
2. "Multi-Structural Variational Transition State Theory: Kinetics of the 1,4-Hydrogen Shift Isomerization of the Pentyl Radical with Torsional Anharmonicty," T. Yu, J. Zheng, and D. G. Truhlar, Chemical Science 2, 2199-2213 (2011).
3. "Thermodynamics of C—H Bond Dissociation in Hexane and Isohexane Yielding Seven Isomeric Hexyl Radicals," J. Zheng, T. Yu, and D. G. Truhlar, Physical Chemistry Chemical Physics 13, 19318-19324 (2011).
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