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Correction to Accuracy of Calculations of Heats of Reduction/Hydrogenation: Application to Some Small Ring Systems

✍ Scribed by Wiberg, Kenneth B.

Book ID
121397055
Publisher
American Chemical Society
Year
2013
Tongue
English
Weight
114 KB
Volume
78
Category
Article
ISSN
0022-3263

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πŸ“œ SIMILAR VOLUMES

Semi-empirical calculations of molecular
Semi-empirical calculations of molecular trajectories: Method and applications to some simple molecular systems
✍ James J.P. Stewart; Larry P. Davis; Larry W. Burggraf πŸ“‚ Article πŸ“… 1987 πŸ› John Wiley and Sons 🌐 English βš– 594 KB

The MNDO Hamiltonian as incorporated within MOPAC has been utilized to predict dynamics for some simple reactions. In one option, the intrinsic reaction coordinate has been followed along the path of steepest descent from the transition state backward to reactants and forward to products. In a secon