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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 s1_energy_camb3lyp_3f | Mayer, Péter | Gaussian; 16; ES64L-G16RevC.01 | Single point Structure | RCAM-B3LYP; TD-FC | GEN | -1359.4778724; Eh | ||||
2-Oct-2023 | /functional_selection/energy_calc s1_energy_camb3lyp_3b | Mayer, Péter | Gaussian; 16; ES64L-G16RevC.01 | Single point Structure | RCAM-B3LYP; TD-FC | GEN | -1269.4716798; Eh | ||||
2-Oct-2023 | /functional_selection/energy_calc s1_energy_camb3lyp_3h | Mayer, Péter | Gaussian; 16; ES64L-G16RevC.01 | Single point Structure | RCAM-B3LYP; TD-FC | GEN | -1588.5313361; Eh | ||||
2-Oct-2023 | /functional_selection/energy_calc s1_energy_camb3lyp_3a | Mayer, Péter | Gaussian; 16; ES64L-G16RevC.01 | Single point Structure | RCAM-B3LYP; TD-FC | GEN | -1154.9466408; Eh | ||||
2-Oct-2023 | /functional_selection/energy_calc s1_energy_camb3lyp_3j | Mayer, Péter | Gaussian; 16; ES64L-G16RevC.01 | Single point Structure | RCAM-B3LYP; TD-FC | GEN | -1462.0911888; Eh | ||||
1-Feb-2023 | Holo2cis_EET_10 | Curti, Mariano | Gaussian; 16; ES64L-G16RevB.01 | Excitation energy transfer | RCAM-B3LYP; TD-FC | 6-31G(D) | -4315.3839741; Eh | ||||
1-Feb-2023 | Holo2cis_EET_9 | Curti, Mariano | Gaussian; 16; ES64L-G16RevB.01 | Excitation energy transfer | RCAM-B3LYP; TD-FC | 6-31G(D) | -4315.366755; Eh | ||||
1-Feb-2023 | Holo2transA_EET_5 | Curti, Mariano | Gaussian; 16; ES64L-G16RevB.01 | Excitation energy transfer | RCAM-B3LYP; TD-FC | 6-31G(D) | -4315.3684538; Eh | ||||
1-Feb-2023 | Holo2transA_EET_6 | Curti, Mariano | Gaussian; 16; ES64L-G16RevB.01 | Excitation energy transfer | RCAM-B3LYP; TD-FC | 6-31G(D) | -4315.3684443; Eh | ||||
1-Feb-2023 | Holo2transA_EET_3 | Curti, Mariano | Gaussian; 16; ES64L-G16RevB.01 | Excitation energy transfer | RCAM-B3LYP; TD-FC | 6-31G(D) | -4315.3703691; Eh |
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