https://iochem-bd.bsc.es/browse/handle/100/320056 TD-DFT_Nucleobases_and_nucleobase_analogues 2026-04-07T15:59:45Z https://iochem-bd.bsc.es/browse/handle/100/320148 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 https://iochem-bd.bsc.es/browse/handle/100/320147 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 https://iochem-bd.bsc.es/browse/handle/100/320146 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 https://iochem-bd.bsc.es/browse/handle/100/320145 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