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Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
---|---|---|---|---|---|---|---|---|---|---|---|
2-Oct-2023 | /functional_selection/energy_calc s0_energy_wb97xd_3b | Mayer, Péter | Gaussian; 16; ES64L-G16RevC.01 | Single point Structure | RwB97XD | GEN | -1269.7441809; Eh | ||||
2-Oct-2023 | /functional_selection/energy_calc s1_energy_wb97xd_3j | Mayer, Péter | Gaussian; 16; ES64L-G16RevC.01 | Single point Structure | RwB97XD; TD-FC | GEN | -1462.4149511; Eh | ||||
2-Oct-2023 | /functional_selection/energy_calc s0_energy_wb97xd_3a | Mayer, Péter | Gaussian; 16; ES64L-G16RevC.01 | Single point Structure | RwB97XD | GEN | -1155.2101978; Eh | ||||
2-Oct-2023 | /functional_selection/energy_calc s0_energy_wb97xd_3f | Mayer, Péter | Gaussian; 16; ES64L-G16RevC.01 | Single point Structure | RwB97XD | GEN | -1359.7370515; Eh | ||||
7-May-2024 | c5ab-co3d-s17f | Cambeiro, Xacobe | Gaussian; 16; ES64L-G16RevB.01 | Single point Structure | RwB97XD | SDD 6-31G(D,P) GEN | -1742.73610413; Eh | ||||
7-May-2024 | c5ab-co3a-s12f | Cambeiro, Xacobe | Gaussian; 16; ES64L-G16RevB.01 | Single point Structure | RwB97XD | SDD 6-31G(D,P) GEN | -1742.74203495; Eh | ||||
7-May-2024 | c5ab-co3b-s9f | Cambeiro, Xacobe | Gaussian; 16; ES64L-G16RevB.01 | Single point Structure | RwB97XD | SDD 6-31G(D,P) GEN | -1742.74052990; Eh | ||||
7-May-2024 | c5ab-co3c-s15f | Cambeiro, Xacobe | Gaussian; 16; ES64L-G16RevB.01 | Single point Structure | RwB97XD | SDD 6-31G(D,P) GEN | -1742.73493787; Eh | ||||
7-May-2024 | c5ab-cmdb-pre1 | Cambeiro, Xacobe | Gaussian; 16; ES64L-G16RevB.01 | Single point Structure | RwB97XD | GEN | -1742.75949636; Eh | ||||
18-Apr-2024 | tC-DEA+6H2O_tdwb_tzvp_smd | Pearce, Harrison | Gaussian; 16; ES64L-G16RevC.01 | Single point Structure | RwB97XD; TD-FC | TZVP | -1733.6512117; Eh |
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