Browsing by Subject Organic Chemistry
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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_b3lyp_3a | Mayer, Péter | Gaussian; 16; ES64L-G16RevC.01 | Single point Structure | RB3LYP | GEN | -1155.6225495; Eh | ||||
2-Oct-2023 | /functional_selection/energy_calc s0_energy_b3lyp_3b | Mayer, Péter | Gaussian; 16; ES64L-G16RevC.01 | Single point Structure | RB3LYP | GEN | -1270.1917546; Eh | ||||
2-Oct-2023 | /functional_selection/energy_calc s0_energy_b3lyp_3f | Mayer, Péter | Gaussian; 16; ES64L-G16RevC.01 | Single point Structure | RB3LYP | GEN | -1360.2159832; Eh | ||||
2-Oct-2023 | /functional_selection/energy_calc s0_energy_b3lyp_3h | Mayer, Péter | Gaussian; 16; ES64L-G16RevC.01 | Single point Structure | RB3LYP | GEN | -1589.3583901; Eh | ||||
2-Oct-2023 | /functional_selection/energy_calc s0_energy_b3lyp_3j | Mayer, Péter | Gaussian; 16; ES64L-G16RevC.01 | Single point Structure | RB3LYP | GEN | -1462.947589; Eh | ||||
2-Oct-2023 | /functional_selection/energy_calc s0_energy_camb3lyp_3a | Mayer, Péter | Gaussian; 16; ES64L-G16RevC.01 | Single point Structure | RCAM-B3LYP | GEN | -1154.9466408; Eh | ||||
2-Oct-2023 | /functional_selection/energy_calc s0_energy_camb3lyp_3b | Mayer, Péter | Gaussian; 16; ES64L-G16RevC.01 | Single point Structure | RCAM-B3LYP | GEN | -1269.4716798; Eh | ||||
2-Oct-2023 | /functional_selection/energy_calc s0_energy_camb3lyp_3f | Mayer, Péter | Gaussian; 16; ES64L-G16RevC.01 | Single point Structure | RCAM-B3LYP | GEN | -1359.4778724; Eh | ||||
2-Oct-2023 | /functional_selection/energy_calc s0_energy_camb3lyp_3h | Mayer, Péter | Gaussian; 16; ES64L-G16RevC.01 | Single point Structure | RCAM-B3LYP | GEN | -1588.5313361; Eh | ||||
2-Oct-2023 | /functional_selection/energy_calc s0_energy_camb3lyp_3j | Mayer, Péter | Gaussian; 16; ES64L-G16RevC.01 | Single point Structure | RCAM-B3LYP | GEN | -1462.0911888; Eh | ||||
2-Oct-2023 | /functional_selection/energy_calc s0_energy_m062x_3a | Mayer, Péter | Gaussian; 16; ES64L-G16RevC.01 | Single point Structure | RM062X | GEN | -1155.1439916; Eh | ||||
2-Oct-2023 | /functional_selection/energy_calc s0_energy_m062x_3b | Mayer, Péter | Gaussian; 16; ES64L-G16RevC.01 | Single point Structure | RM062X | GEN | -1269.6694015; Eh | ||||
2-Oct-2023 | /functional_selection/energy_calc s0_energy_m062x_3f | Mayer, Péter | Gaussian; 16; ES64L-G16RevC.01 | Single point Structure | RM062X | GEN | -1359.6632485; Eh | ||||
2-Oct-2023 | /functional_selection/energy_calc s0_energy_m062x_3h | Mayer, Péter | Gaussian; 16; ES64L-G16RevC.01 | Single point Structure | RM062X | GEN | -1588.7175388; Eh | ||||
2-Oct-2023 | /functional_selection/energy_calc s0_energy_m062x_3j | Mayer, Péter | Gaussian; 16; ES64L-G16RevC.01 | Single point Structure | RM062X | GEN | -1462.3428165; 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_3b | Mayer, Péter | Gaussian; 16; ES64L-G16RevC.01 | Single point Structure | RwB97XD | GEN | -1269.7441809; 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 | ||||
2-Oct-2023 | /functional_selection/energy_calc s0_energy_wb97xd_3h | Mayer, Péter | Gaussian; 16; ES64L-G16RevC.01 | Single point Structure | RwB97XD | GEN | -1588.8084476; Eh | ||||
2-Oct-2023 | /functional_selection/energy_calc s0_energy_wb97xd_3j | Mayer, Péter | Gaussian; 16; ES64L-G16RevC.01 | Single point Structure | RwB97XD | GEN | -1462.4149511; Eh |