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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 | ||||
18-Sep-2023 | /main azapent_wo_dma | Mayer, Péter | Gaussian; 09; ES64L-G09RevE.01 | Geometry optimization Minimum | RB3LYP | 6-311+G(D,P) | -324.492353838; Eh | ||||
18-Sep-2023 | /main pent_w_dma | Mayer, Péter | Gaussian; 09; ES64L-G09RevE.01 | Geometry optimization Minimum | RB3LYP | 6-311+G(D,P) | -576.494482825; Eh | ||||
18-Sep-2023 | /main azapent | Mayer, Péter | Gaussian; 09; ES64L-G09RevE.01 | Geometry optimization Minimum | RB3LYP | 6-311+G(D,P) | -592.568299265; Eh | ||||
18-Sep-2023 | /main pent | Mayer, Péter | Gaussian; 09; ES64L-G09RevE.01 | Geometry optimization Minimum | RB3LYP | 6-311+G(D,P) | -308.447609393; Eh | ||||
18-Sep-2023 | /method_selection azapent_b3lyp | Mayer, Péter | Gaussian; 09; ES64L-G09RevE.01 | Geometry optimization Minimum | RB3LYP | 6-311+G(D,P) | -592.568299265; Eh |
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