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| Title: | DEA_tC_T-like_ss_abs_ONIOM |
| Authors: | Pearce, Harrison |
| Issue Date: | 14-Sep-2025 |
| Publisher: | San Diego State University |
| Abstract: | TD-B3LYP-D3(BJ)/aug-cc-pVDZ/SMD:UFF single point absorbance. TD-CAM-B3LYP-D3(BJ)/aug-cc-pVDZ/SMD:UFF single point absorbance. B3LYP-D3(BJ)/cc-pVDZ/SMD:UFF optimized with charge embedding and implicit water solvent. Only the DEA-tC and base partner were left unfrozen. |
| URI: | https://iochem-bd.bsc.es/browse/handle/100/478305 |
| Appears in Collections: | DEA_tC_Tautomer_Comparison - DOI: 10.19061/iochem-bd-6-576 |
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