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Metadata:
| Title: | tCo-CN+8H2O_tdb3-gd3bj_ccpVTZ-augccpVTZ-ccpVQZ@ccpVDZ_smd |
| Authors: | Pearce, Harrison |
| Issue Date: | 18-Apr-2024 |
| Publisher: | Barcelona Supercomputing Center San Diego State University |
| Description: | tCo-CN with 8 waters. Three single point B3LYP calcualtions with SMD=water and GD3Bj empirical dispersion. One single point calculation is performed with a cc-pVTZ basis, another with the aug-cc-pVTZ basis, and another with a cc-pVQZ basis. Done at the B3LYP/cc-pVDZ SMD=water GD3BJ optimized geometry. |
| URI: | https://iochem-bd.bsc.es/browse/handle/100/320058 |
| 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/100/320058
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