OC: 4a freq(vcd) def2-tzvpp -910.861653 with n-heptyl nstates=150 wB97XD acetonitrile
DOI: 10.14469/hpc/4689 Metadata
Created: 2018-09-01 06:31
Last modified: 2019-02-05 16:48
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 | 240KB | chemical/x-gaussian-log | Gaussian log file |
| checkpoint.fchk | 54MB | chemical/x-gaussian-checkpoint | Formatted checkpoint file |
| cml.xml | 5KB | application/xml | Optimised geometry |
| wavefunction.wfn | 0 | chemical/x-gaussian-wavefunction | 'Wavefunction' |
Member of collection / collaboration
| DOI | Description |
|---|---|
| 10.14469/hpc/4678 | Organocatalytic cyclopropanation of an enal: (computational) assignment of absolute configurations. |
Subject Keywords
| Keyword | Value |
|---|---|
| inchi | InChI=1S/C17H22N2O5/c1-2-3-4-5-6-7-13-15(11-20)17(13)14-9-8-12(18(21)22)10-16(14)19(23)24/h8-11,13,15,17H,2-7H2,1H3/t13-,15-,17-/m0/s1 |
| inchikey | RVPIXRAUMDRRER-QRTARXTBSA-N |