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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 geo_opt_b3lyp_3h | Mayer, Péter | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RB3LYP | 6-311+G(D,P) | -1589.16858890; Eh | |||
 | 2-Oct-2023 | /functional_selection geo_opt_b3lyp_3a | Mayer, Péter | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RB3LYP | 6-311+G(D,P) | -1155.48859538; Eh | |||
 | 2-Oct-2023 | /functional_selection geo_opt_b3lyp_3j | Mayer, Péter | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RB3LYP | 6-311+G(D,P) | -1462.77698922; Eh | |||
 | 2-Oct-2023 | /functional_selection geo_opt_b3lyp_3f | Mayer, Péter | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RB3LYP | 6-311+G(D,P) | -1360.05489102; Eh | |||
 | 2-Oct-2023 | /functional_selection geo_opt_b3lyp_3b | Mayer, Péter | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RB3LYP | 6-311+G(D,P) | -1270.04342964; Eh |
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