Browse Collection: TD-DFT_Nucleobases_and_nucleobase_analogues TD-DFT_Nucleobases_and_nucleobase_analogues https://iochem-bd.bsc.es/browse/handle/100/320056 2026-04-07T15:19:54Z 2026-04-07T15:19:54Z tCo-CN+8H2O_tdb3-gd3bj_def2tzvp@tzvp_smd Pearce, Harrison https://iochem-bd.bsc.es/browse/handle/100/320148 2024-04-17T23:02:54Z 2024-04-18T01:01:03Z Title: tCo-CN+8H2O_tdb3-gd3bj_def2tzvp@tzvp_smd Authors: Pearce, Harrison 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. 2024-04-18T01:01:03Z uracil_tdb3-gd3bj_augccpVDZ@ccpVDZ_smd Pearce, Harrison https://iochem-bd.bsc.es/browse/handle/100/320147 2024-04-17T23:02:54Z 2024-04-18T01:00:58Z Title: uracil_tdb3-gd3bj_augccpVDZ@ccpVDZ_smd Authors: Pearce, Harrison Description: Aqueous Uracil. TD-B3LYP/aug-cc-pVDZ+SMD=water+GD3BJ single point calculation. Geometry at B3LYP/cc-pVDZ+SMD=water. 2024-04-18T01:00:58Z tCo-Cl_tdb3-gd3bj_augccpVDZ@ccpVDZ_smd Pearce, Harrison https://iochem-bd.bsc.es/browse/handle/100/320146 2024-04-17T23:02:54Z 2024-04-18T01:00:54Z Title: tCo-Cl_tdb3-gd3bj_augccpVDZ@ccpVDZ_smd Authors: Pearce, Harrison Description: Aqueous Cl-tCo. TD-B3LYP/aug-cc-pVDZ+SMD=water+GD3BJ single point calculation. Geometry at B3LYP/cc-pVDZ+SMD=water. 2024-04-18T01:00:54Z thymine+7H2O_tdb3-gd3bj_augccpVDZ@ccpVDZ_smd Pearce, Harrison https://iochem-bd.bsc.es/browse/handle/100/320145 2024-04-17T23:02:55Z 2024-04-18T01:00:51Z Title: thymine+7H2O_tdb3-gd3bj_augccpVDZ@ccpVDZ_smd Authors: Pearce, Harrison Description: Thymine + 7 water molecules. TD-B3LYP/aug-cc-pVDZ+SMD=water+GD3BJ single point calculation. Geometry at B3LYP/cc-pVDZ+SMD=water. 2024-04-18T01:00:51Z