Two octafluorocubanes dimer, C2h symmetry B3LYP no dispersion, Def2-TZVPP, gas phase E = -2207.53878724, DE = -1.17, H = -2207.372258, G = -2207.463049, F...centroid 3.176A DG = 4.54
DOI: 10.14469/hpc/11133 Metadata
Created: 2022-09-08 14:32
Last modified: 2022-09-08 15:35
License: Creative Commons: Public Domain Dedication 1.0
Funding: (none given)
Description
Gaussian 16 (C01) calculation
Files
| Filename | Size | Type | Description |
|---|---|---|---|
| cubane-3-6-3-4-9.gjf | 2KB | chemical/x-gaussian-input | Gaussian input file |
| cubane-3-6-3-4-9.log | 841KB | 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/11132 | Why does octafluorocubane have such a high sublimation point? |
Subject Keywords
| Keyword | Value |
|---|---|
| Gibbs_Energy | -2207.463049 |
| inchi | InChI=1S/2C8F8/c2*9-1-2(10)5(13)3(1,11)7(15)4(1,12)6(2,14)8(5,7)16/t2*1-,2+,3-,4+,5+,6-,7+,8- |
| inchikey | UOWFQCAVHXNAOM-PTJAKFHNSA-N |