ioChem-BD Browse module - Item page
Item metadata and files
Code snippets
Actions:
View dataDownload geometryFiles in This Item:
| File | Retrieve |
|---|---|
| pentazine_Mode_A2_121.090_+0.05.log | Download |
| pentazine_Mode_A2_320.508_+0.05.log | Download |
| pentazine_Mode_A2_518.221_+0.05.log | Download |
| pentazine_Mode_A2_695.471_+0.05.log | Download |
| pentazine_Mode_A2_873.543_+0.05.log | Download |
| pentazine_Mode_A2_905.237_+0.05.log | Download |
| pentazine_Mode_B1_156.452_+0.05.log | Download |
| pentazine_Mode_B1_291.842_+0.05.log | Download |
| pentazine_Mode_B1_500.814_+0.05.log | Download |
| pentazine_Mode_B1_56.869_+0.05.log | Download |
| pentazine_Mode_B1_662.256_+0.05.log | Download |
| pentazine_Mode_B1_722.905_+0.05.log | Download |
| pentazine_Mode_B1_800.015_+0.05.log | Download |
| pentazine_Mode_B1_878.328_+0.05.log | Download |
| pentazine_Mode_B1_970.676_+0.05.log | Download |
| pentazine_Mode_B2_1076.702_+0.05.log | Download |
| pentazine_Mode_B2_1143.433_+0.05.log | Download |
| pentazine_Mode_B2_1215.233_+0.05.log | Download |
| pentazine_Mode_B2_1278.510_+0.05.log | Download |
| pentazine_Mode_B2_1329.138_+0.05.log | Download |
| pentazine_Mode_B2_1406.363_+0.05.log | Download |
| pentazine_Mode_B2_1454.833_+0.05.log | Download |
| pentazine_Mode_B2_1493.560_+0.05.log | Download |
| pentazine_optS1_pbe0-def2tzvp.com | Download |
| output.cml | Download |
Metadata:
| Title: | /PBE0/vibrational_analysis Pentazine-positive |
| Authors: | Pires-Valverde, Danillo |
| Issue Date: | 19-Mar-2024 |
| Publisher: | Matter Lab |
| Description: | Displacement along the normal modes of pentazine (positive displacement). SOC is computed at the TDA-PBE0/def2-TZVP with QChem. |
| URI: | https://iochem-bd.matter.toronto.edu/browse/handle/100/82 |
| Appears in Collections: | INVEST-molecules |
Please use this identifier to cite or link to this item:
https://iochem-bd.matter.toronto.edu/browse/handle/100/82
Item files in Browse 
HTML5 resume (see conditions inside)