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| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 18-Apr-2024 | tC-MeO_tdb3-gd3bj_augccpVDZ@ccpVDZ_smd=dioxane | Pearce, Harrison | Gaussian; 16; ES64L-G16RevB.01 | Single point Structure | RB3LYP; TD-FC | CC-PVDZ AUG-CC-PVDZ | -1177.0058375; Eh | |||
 | 18-Apr-2024 | tC-DEA_tdb3-gd3bj_augccpVDZ@ccpVDZ_smd=dioxane | Pearce, Harrison | Gaussian; 16; ES64L-G16RevB.01 | Single point Structure | RB3LYP; TD-FC | CC-PVDZ AUG-CC-PVDZ | -1275.1088108; Eh | |||
 | 18-Apr-2024 | tC-MeO_tdb3-gd3bj_augccpVDZ@ccpVDZ_smd | Pearce, Harrison | Gaussian; 16; ES64L-G16RevB.01 | Single point Structure | RB3LYP; TD-FC | AUG-CC-PVDZ | -1177.0155607; Eh | |||
 | 18-Apr-2024 | tC-H_tdb3-gd3bj_augccpVDZ@ccpVDZ_smd | Pearce, Harrison | Gaussian; 16; ES64L-G16RevB.01 | Single point Structure | RB3LYP; TD-FC | AUG-CC-PVDZ | -1062.4697626; Eh | |||
 | 18-Apr-2024 | tC-DEA+6H2O_tdb3_ccpVTZ@ccpVDZ_smd | Pearce, Harrison | Gaussian; 16; ES64L-G16RevB.01 | Single point Structure | RB3LYP; TD-FC | CC-PVTZ | -1734.1132297; Eh | |||
 | 18-Apr-2024 | tC-DEA+6H2O_tdb3_pc1_smd | Pearce, Harrison | Gaussian; 16; ES64L-G16RevC.01 | Single point Structure | RB3LYP; TD-FC | GEN | -1733.368467; Eh | |||
 | 18-Apr-2024 | tC-DEA+6H2O_tdpbe_augccpVDZ@ccpVDZ_smd | Pearce, Harrison | Gaussian; 16; ES64L-G16RevC.01 | Single point Structure | RPBE1PBE; TD-FC | AUG-CC-PVDZ | -1732.1428863; Eh | |||
 | 18-Apr-2024 | tC-DEA+6H2O_tdpbe_ccpVTZ@ccpVDZ_smd | Pearce, Harrison | Gaussian; 16; ES64L-G16RevC.01 | Single point Structure | RPBE1PBE; TD-FC | CC-PVTZ | -1732.4351823; Eh | |||
 | 18-Apr-2024 | tC-DEA+6H2O_tdcamb3_tzvp_smd | Pearce, Harrison | Gaussian; 16; ES64L-G16RevC.01 | Single point Structure | RCAM-B3LYP; TD-FC | TZVP | -1733.47966; Eh | |||
 | 18-Apr-2024 | tC-DEA+6H2O_tdcamb3_pc1_smd | Pearce, Harrison | Gaussian; 16; ES64L-G16RevC.01 | Single point Structure | RCAM-B3LYP; TD-FC | GEN | -1732.7557604; Eh |
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