tris(pentafluorophenyl)phosphane
DOI: 10.14469/hpc/9747 Metadata
Created: 2021-10-25 13:26
Last modified: 2022-05-21 09:32
License: Creative Commons: Public Domain Dedication 1.0
Funding: (none given)
Description
Gaussian 16 (C01) calculation
Files
| Filename | Size | Type | Description |
|---|---|---|---|
| input.gjf | 2KB | chemical/x-gaussian-input | Gaussian input file |
| input.log | 2MB | chemical/x-gaussian-log | Gaussian log file |
| checkpoint.fchk | 40MB | chemical/x-gaussian-checkpoint | Formatted checkpoint file |
| opt.cml | 4KB | chemical/x-cml | Optimised geometry |
Member of collection / collaboration
| DOI | Description |
|---|---|
| 10.14469/hpc/9649 | 3.3 - Supertesting set 19F NMR |
Subject Keywords
| Keyword | Value |
|---|---|
| Gibbs_Energy | -2524.293475 |
| inchi | InChI=1S/C18F15P/c19-1-4(22)10(28)16(11(29)5(1)23)34(17-12(30)6(24)2(20)7(25)13(17)31)18-14(32)8(26)3(21)9(27)15(18)33 |
| inchikey | FQLSDFNKTNBQLC-UHFFFAOYSA-N |