ioChem-BD Browse module - Item page
Item metadata and files
Code snippets
Metadata:
| Title: | tCo-CN+8H2O_tdb3-gd3bj_def2tzvp@tzvp_smd |
| Authors: | Pearce, Harrison |
| Issue Date: | 18-Apr-2024 |
| Publisher: | Barcelona Supercomputing Center San Diego State University |
| Description: | tCo-CN with 8 waters. Optimized at the B3LYP/TZVP followed by a single point calculation at the TD-B3LYP/def2TZVP. Linear Response SMD=water and GD3BJ dispersion are included in both calculations. |
| URI: | https://iochem-bd.bsc.es/browse/handle/100/320148 |
| Appears in Collections: | TD-DFT_Nucleobases_and_nucleobase_analogues - DOI: 10.19061/iochem-bd-6-353 |
Please use this identifier to cite or link to this item:
https://iochem-bd.bsc.es/browse/handle/100/320148
Item files in Browse 
HTML5 resume (see conditions inside)