Pinacol rearrangement, rotation about HO-CC bond, TSat rotamer maximum energy, orthogonal, saddle=2 --311.475916, DG = 6.7 rotation
DOI: 10.14469/hpc/12714 Metadata
Created: 2023-06-22 12:14
Last modified: 2023-06-23 05:58
License: Creative Commons: Public Domain Dedication 1.0
Funding: (none given)
Description
Gaussian 16 (C01) calculation
Files
| Filename | Size | Type | Description |
|---|---|---|---|
| checkpoint-9-2-6.gjf | 1KB | chemical/x-gaussian-input | Gaussian input file |
| checkpoint-9-2-6.log | 6MB | chemical/x-gaussian-log | Gaussian log file |
| checkpoint-9.fchk | 7MB | chemical/x-gaussian-checkpoint | Formatted checkpoint file |
| opt.cml | 2KB | chemical/x-cml | Optimised geometry |
| Rawbinaryarray.baf | 16MB | chemical/x-rawbinaryarray | Raw Binary Array File |
| pinacol-2nd-order2.svg | 96KB | image/svg+xml | Dihedral scan 20-19-2-11 for 2nd order saddle point 2 |
| pinacol-2nd-order2_rms_gnorm.svg | 88KB | image/svg+xml | Gradient norm for Dihedral scan 20-19-2-11 for 2nd order saddle point 2 |
Member of collection / collaboration
| DOI | Description |
|---|---|
| 10.14469/hpc/12683 | Spivey |
Subject Keywords
| Keyword | Value |
|---|---|
| inchi | InChI=1S/C6H13O/c1-5(2)6(3,4)7/h7H,1-4H3 |
| inchi | InChI=1S/C6H13O/c1-5(2)4-6(5,3)7/h7H,1-4H3/t6-/m0/s1 |
| inchi | InChI=1S/C6H13O/c1-5(2)6(3,4)7/h7H,1-4H3 |
| inchikey | WXXMDUQDTFLYCD-UHFFFAOYSA-N |
| inchikey | ZTGKFHFDRTYMGY-LURJTMIESA-N |
| inchikey | WXXMDUQDTFLYCD-UHFFFAOYSA-N |