Molecules of the year 2025: Benzene-busting inverted sandwich.
DOI: 10.14469/hpc/15647 Metadata
Created: 2025-12-30 11:22
Last modified: 2026-01-04 20:03
License: Creative Commons: Public Domain Dedication 1.0
Funding: (none given)
Description
Gaussian 16 and ORCA 6.1 calculations
Files
| Filename | Size | Type | Description |
|---|---|---|---|
| BAFHUQ-raman_fake.out | 1MB | application/octet-stream | ORCA output |
| BAFHUQ-raman.out | 3MB | application/octet-stream | Fake Gaussian output |
Member of collection / collaboration
| DOI | Description |
|---|---|
| 10.14469/hpc/177 | Computation data for Henry Rzepa's blog |
Members
| DOI | Description |
|---|---|
| 10.14469/hpc/15644 | BAFHUQ |
| 10.14469/hpc/15648 | HOQNEK NBO |
| 10.14469/hpc/15656 | CALNIP. ORCA Calculations |
Associated DOIs
| Current dataset ... | DOI | Description |
|---|---|---|
| References | 10.59350/tp4q2-vz846 | Blog entry |
Subject Keywords
| Keyword | Value |
|---|---|
| inchi | InChI=1S/2C26H40NP2.C6H6.2Sc/c2*1-17(2)28(18(3)4)25-15-21(9)11-13-23(25)27-24-14-12-22(10)16-26(24)29(19(5)6)20(7)8;1-2-4-6-5-3-1;;/h2*11-20H,1-10H3;1-6H;;/q2*-1;;-1;+1/p+2 |
| inchikey | UNRBNMCWUZLYSX-UHFFFAOYSA-P |