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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_camb3lyp_3j | Mayer, Péter | Gaussian; 16; ES64L-G16RevC.01 | Single point Structure | RCAM-B3LYP | GEN | -1462.0911888; Eh | |||
 | 2-Oct-2023 | /functional_selection geo_opt_camb3lyp_3h | Mayer, Péter | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RCAM-B3LYP | 6-311+G(D,P) | -1588.33735366; Eh | |||
 | 2-Oct-2023 | /functional_selection geo_opt_camb3lyp_3j | Mayer, Péter | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RCAM-B3LYP | 6-311+G(D,P) | -1461.91773679; Eh | |||
 | 2-Oct-2023 | /functional_selection geo_opt_camb3lyp_3a | Mayer, Péter | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RCAM-B3LYP | 6-311+G(D,P) | -1154.81035410; 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 |
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