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| File | Retrieve |
|---|---|
| heptazine_Mode_A2_1307.022_+0.05.log | Download |
| heptazine_Mode_A2_1462.724_+0.05.log | Download |
| heptazine_Mode_A2_1572.368_+0.05.log | Download |
| heptazine_Mode_A2_597.868_+0.05.log | Download |
| heptazine_Mode_E_130.485_+0.05.log | Download |
| heptazine_Mode_E_130.517_+0.05.log | Download |
| heptazine_Mode_E_490.287_+0.05.log | Download |
| heptazine_Mode_E_490.314_+0.05.log | Download |
| heptazine_Mode_E_715.654_+0.05.log | Download |
| heptazine_Mode_E_715.706_+0.05.log | Download |
| heptazine_Mode_E_908.074_+0.05.log | Download |
| heptazine_Mode_E_908.076_+0.05.log | Download |
| heptazine_optS1_pbe0_def2tzvp.com | Download |
| output.cml | Download |
Metadata:
| Title: | /PBE0/vibrational_analysis Heptazine-positive |
| Authors: | Pires-Valverde, Danillo |
| Issue Date: | 19-Mar-2024 |
| Publisher: | Matter Lab |
| Description: | Displacement along the normal modes of heptazine (positive displacement). SOC is computed at the TDA-PBE0/def2-TZVP with QChem. |
| URI: | https://iochem-bd.matter.toronto.edu/browse/handle/100/83 |
| Appears in Collections: | INVEST-molecules |
Please use this identifier to cite or link to this item:
https://iochem-bd.matter.toronto.edu/browse/handle/100/83
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