Compound "C2", Me4N(+)BF4(-) + TMS-F + PhI, No C2 wB97XD/Def2-SVP G = -1676.027443. Total + C2 = -1751.928366, ΔG = +68.2 relative to "1a".
DOI: 10.14469/hpc/5634 Metadata
Created: 2019-05-14 05:58
Last modified: 2020-05-08 06:26
License: Creative Commons: Public Domain Dedication 1.0
Funding: (none given)
Description
Gaussian Calculation
Files
| Filename | Size | Type | Description |
|---|---|---|---|
| input.gjf | 9KB | chemical/x-gaussian-input | Gaussian input file |
| gaussian.log | 6MB | chemical/x-gaussian-log | Gaussian log file |
| checkpoint.fchk | 20MB | chemical/x-gaussian-checkpoint | Formatted checkpoint file |
| cml.xml | 5KB | application/xml | Optimised geometry |
| wavefunction.wfn | 0 | chemical/x-gaussian-wavefunction | 'Wavefunction' |
| guasian.log | 65KB | chemical/x-gaussian-log | Gaussian log file for C2 on its own. G = -75.791996 |
Member of collection / collaboration
| DOI | Description |
|---|---|
| 10.14469/hpc/5610 | Double, triple or quadruple? Does a room-temperature chemical synthesis of C2 resolve the nature of the bond? |
Subject Keywords
| Keyword | Value |
|---|---|
| Gibbs_Energy | -1676.027443 |
| inchi | InChI=1S/C6H5I.C4H12N.C3H9FSi.BF4/c7-6-4-2-1-3-5-6;2*1-5(2,3)4;2-1(3,4)5/h1-5H;1-4H3;1-3H3; |
| inchi | InChI=1S/C2/c1-2 |
| inchi | InChI=1S/C13H26BF5INSi/c1-21-7-23-19-22(2)10-25-29(12-5-3-4-11(20)6-12)18-14(15,17-28(19)9-21)16-26-13(22)27-24-8-21/h3-6,13H,7-10H2,1-2H3/t13-,22-/m0/s1 |
| inchikey | LBVWYGNGGJURHQ-UHFFFAOYSA-N |
| inchikey | SLGPZEXRQFEPGH-UHFFFAOYSA-N |
| inchikey | KPUOKHVZCNOSBA-XMHCIUCPSA-N |
| inchikey | SLGPZEXRQFEPGH-UHFFFAOYSA-N |