Molecules of the year 2025: Cyclo[48]carbon – bond alternation and Raman Activity Spectrum. Gaussian calculations
DOI: 10.14469/hpc/15617 Metadata
Created: 2025-12-18 15:38
Last modified: 2026-01-10 10:07
License: Creative Commons: Public Domain Dedication 1.0
Funding: (none given)
Description
Gaussian calculations
Member of collection / collaboration
| DOI | Description |
|---|---|
| 10.14469/hpc/15614 | Molecules of the year 2025: Cyclo[48]carbon - bond alternation and Raman Activity Spectrum. |
Members
| DOI | Description |
|---|---|
| 10.14469/hpc/15618 | C62 OX B3LYP30 (10.1021/acsnano.4c14100) 0 -ve fre |
| 10.14469/hpc/15619 | C18 OX B3LYP30 (10.1021/acsnano.4c14100) 2 -ve FC |
| 10.14469/hpc/15620 | C18 OX B3LYP30 (10.1021/acsnano.4c14100) 2 -ve => 0 -ve |
| 10.14469/hpc/15621 | TMS OX B3LYP30 chloroform |
| 10.14469/hpc/15622 | C48 OX B3LYP30 (10.1021/acsnano.4c14100) NMR 13C = 85.1 ppm |
| 10.14469/hpc/15623 | C48 OX B3LYP30 (10.1021/acsnano.4c14100) NMR |
| 10.14469/hpc/15624 | C60 OX B3LYP30 (10.1021/acsnano.4c14100) 0 -ve fre |
| 10.14469/hpc/15625 | C18H18 OX B3LYP30 (10.1021/acsnano.4c14100) |
| 10.14469/hpc/15626 | C46 OX B3LYP30 (10.1021/acsnano.4c14100) |
| 10.14469/hpc/15627 | C48 +4 OX B3LYP30 (10.1021/acsnano.4c14100) 2 -ve |
| 10.14469/hpc/15628 | C48 +4 OX B3LYP30 (10.1021/acsnano.4c14100) 3 -ve => 0 -ve |
| 10.14469/hpc/15629 | C48 +2 OX B3LYP30 (10.1021/acsnano.4c14100) |
| 10.14469/hpc/15630 | C48 OX B3LYP30 (10.1021/acsnano.4c14100) |
| 10.14469/hpc/15631 | C48 OX B3LYP30 (10.1021/acsnano.4c14100) chloroform |
| 10.14469/hpc/15632 | C48 -2 OX B3LYP30 (10.1021/acsnano.4c14100) |
| 10.14469/hpc/15633 | C50 OX B3LYP30 (10.1021/acsnano.4c14100) (1 -ve FC) |
| 10.14469/hpc/15634 | C58 OX B3LYP30 (10.1021/acsnano.4c14100) 0 -ve |
| 10.14469/hpc/15635 | C50 OX B3LYP30 (10.1021/acsnano.4c14100) (2 -ve FC) |
| 10.14469/hpc/15636 | C58 OX B3LYP30 (10.1021/acsnano.4c14100) 1 -ve |
| 10.14469/hpc/15637 | C50 OX B3LYP30 (10.1021/acsnano.4c14100) (0 -ve FC) |
| 10.14469/hpc/15616 | TMS-OXB3LYP30 |
| 10.14469/hpc/15638 | C98 OX B3LYP30 (10.1021/acsnano.4c14100) (0 -ve FC) |
| 10.14469/hpc/15640 | C14 OX B3LYP30 (10.1021/acsnano.4c14100) 2 -ve FC |
| 10.14469/hpc/15667 | Cyclocarbons |
| 10.14469/hpc/15669 | C54 OX B3LYP30 (10.1021/acsnano.4c14100) |
| 10.14469/hpc/15668 | C49 OX B3LYP30 (10.1021/acsnano.4c14100) 2 -ve FC |
| 10.14469/hpc/15670 | C51 OX B3LYP30 (10.1021/acsnano.4c14100) |
| 10.14469/hpc/15671 | C49 OX B3LYP30 (10.1021/acsnano.4c14100) |