Houk TS1 6-31G(d) water TS for second bond formation G=-804.397810
DOI: 10.14469/hpc/5585 Metadata
Created: 2019-04-29 14:48
Last modified: 2019-05-01 06:33
License: Creative Commons: Public Domain Dedication 1.0
Funding: (none given)
Description
Gaussian Calculation
Files
| Filename | Size | Type | Description |
|---|---|---|---|
| input.gjf | 2KB | chemical/x-gaussian-input | Gaussian input file |
| gaussian.log | 584KB | chemical/x-gaussian-log | Gaussian log file |
| checkpoint.fchk | 5MB | chemical/x-gaussian-checkpoint | Formatted checkpoint file |
| cml.xml | 4KB | application/xml | Optimised geometry |
| wavefunction.wfn | 0 | chemical/x-gaussian-wavefunction | 'Wavefunction' |
Member of collection / collaboration
| DOI | Description |
|---|---|
| 10.14469/hpc/5590 | An Ambimodal Trispericyclic Transition State |
Subject Keywords
| Keyword | Value |
|---|---|
| Gibbs_Energy | -804.397810 |
| inchi | InChI=1S/C18H16N2/c1-13(2)15-9-6-10-17(15)18-8-5-3-4-7-16(18)14(11-19)12-20/h3-10,17-18H,1-2H3/t17-,18-/m1/s1 |
| inchikey | AAMHMFOCDBKRHH-QZTJIDSGSA-N |