Visualizing vibrational normal modes of a single molecule: Charge=+1
DOI: 10.14469/hpc/5484 Metadata
Created: 2019-04-15 14:54
Last modified: 2019-04-18 07:01
License: Creative Commons: Public Domain Dedication 1.0
Funding: (none given)
Description
Gaussian 16 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/5476 | Co(II)-Tetraphenylporphyrin, +1 singlet, C2 symmetry E=-3294.88505882 G=-3294.354729 |
| 10.14469/hpc/5477 | Co(II)-Tetraphenylporphyrin, +1 singlet, S4 symmetry, twisted Ph, excited state?, E= -3294.85842742 G=-3294.326544 |
| 10.14469/hpc/5478 | Co(II)-Tetraphenylporphyrin, +1 singlet, flattened Ph freq S4 E= -3294.79769563 G=-3294.249729 (+48.2 or 67.1) |
| 10.14469/hpc/5497 | Co(II)-Tetraphenylporphyrin, +1 triplet, flattened Ph, S4 symmetry, -3294.330915 |
| 10.14469/hpc/5537 | Co(II)-Tetraphenylporphyrin, +1 triplet, C2 symmetry G=-3294.408213 |
| 10.14469/hpc/5501 | Co(II)-Tetraphenylporphyrin, +1 triplet, C2 symmetry G=-3294.382342, excited state? |
| 10.14469/hpc/5541 | Co(II)-Tetraphenylporphyrin, +1 triplet, C2 symmetry, planar, opt, -3294.330469 (same as before) |