Visualizing vibrational normal modes of a single molecule. Charge=-1
DOI: 10.14469/hpc/5486 Metadata
Created: 2019-04-15 14:55
Last modified: 2019-04-28 09:35
License: Creative Commons: Public Domain Dedication 1.0
Funding: (none given)
Description
Gaussian Calculations
Member of collection / collaboration
| DOI | Description |
|---|---|
| 10.14469/hpc/5461 | Imaging vibrational normal modes of a single molecule. |
Members
| DOI | Description |
|---|---|
| 10.14469/hpc/5545 | Co(II)-Tetraphenylporphyrin, -1 triplet C2 E=-3295.20816461 G=-3294.681340 |
| 10.14469/hpc/5481 | Co(II)-Tetraphenylporphyrin, -1 singlet, S4 sym G=-3294.677131 |
| 10.14469/hpc/5543 | Co(II)-Tetraphenylporphyrin, -1 singlet, flattened Ph, D2 G= -3294.566521 |
| 10.14469/hpc/5482 | Co(II)-Tetraphenylporphyrin, -1 singlet, D2d sym G=-3294.672554, 1 -ve FC |
| 10.14469/hpc/5556 | C2h2ho(II)-Tetraphenylporphyrin, D4h, -1 singlet G=-3294.394180 |
| 10.14469/hpc/5557 | C2h2h2ho(II)-Tetraphenylporphyrin, D2h, -1 triplet G=-3294.370115 |
| 10.14469/hpc/5544 | Co(II)-Tetraphenylporphyrin, -1 triplet, C2, up-down-up-down G=-3294.600973, excited state |
| 10.14469/hpc/5558 | C2h2ho(II)-Tetraphenylporphyrin, D2h, -1 singlet G=-3294.393213 |
| 10.14469/hpc/5546 | Co(II)-Tetraphenylporphyrin, -1 triplet, C2v, up-down-up-down isomer, E=-3295.18337367 3B2 state, G=-3294.647349 DDG=21.3 |
| 10.14469/hpc/5563 | Co(II)-Tetraphenylporphyrin, -1 triplet, C2v, all-up isomer, optimized (Huckel) G=-3294.616684 |
| 10.14469/hpc/5562 | Co(II)-Tetraphenylporphyrin, -1 triplet, up-down-up-down isomer, C2v G=-3294.647447 Guess=Huckel 3B2 |
Associated DOIs
| Current dataset ... | DOI | Description |
|---|---|---|
| References | 10.14469/hpc/5539 | Blog: Imaging normal vibrational modes of a single molecule. |
| References | 10.14469/hpc/5559 | Blog: Imaging normal vibrational modes of a single molecule of CoTPP: a mystery about the nature of the imaged species |