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| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 18-Sep-2023 | /method_selection/UVVis azapent_m11l_b3_uv_dichloromethane | Mayer, Péter | Gaussian; 09; ES64L-G09RevE.01 | Single point Structure | RB3LYP; TD-FC | 6-311+G(D,P) | -592.5707302; Eh | |||
 | 18-Sep-2023 | /method_selection/UVVis azapent_m11_b3_uv_dichloromethane | Mayer, Péter | Gaussian; 09; ES64L-G09RevE.01 | Single point Structure | RB3LYP; TD-FC | 6-311+G(D,P) | -592.5769386; Eh | |||
 | 18-Sep-2023 | /method_selection/UVVis azapent_m06_b3_uv_dichloromethane | Mayer, Péter | Gaussian; 09; ES64L-G09RevE.01 | Single point Structure | RB3LYP; TD-FC | 6-311+G(D,P) | -592.5774385; Eh | |||
 | 18-Sep-2023 | /method_selection/UVVis azapent_cam_b3_uv_dichloromethane | Mayer, Péter | Gaussian; 09; ES64L-G09RevE.01 | Single point Structure | RB3LYP; TD-FC | 6-311+G(D,P) | -592.5776269; Eh | |||
 | 18-Sep-2023 | /method_selection/UVVis azapent_b3_uv_dichloromethane | Mayer, Péter | Gaussian; 09; ES64L-G09RevE.01 | Single point Structure | RB3LYP; TD-FC | 6-311+G(D,P) | -592.5782344; Eh | |||
 | 18-Sep-2023 | /method_selection/UVVis azapent_w_b3_uv_dichloromethane | Mayer, Péter | Gaussian; 09; ES64L-G09RevE.01 | Single point Structure | RB3LYP; TD-FC | 6-311+G(D,P) | -592.5774275; Eh | |||
 | 18-Sep-2023 | /main/UVVis azapent_mecn | Mayer, Péter | Gaussian; 09; ES64L-G09RevE.01 | Single point Structure | RB3LYP; TD-FC | 6-311+G(D,P) | -592.5799853; Eh | |||
 | 18-Sep-2023 | /main/UVVis azapent_dcm | Mayer, Péter | Gaussian; 09; ES64L-G09RevE.01 | Single point Structure | RB3LYP; TD-FC | 6-311+G(D,P) | -592.5782344; Eh | |||
 | 2-Oct-2023 | /functional_selection/energy_calc s1_energy_b3lyp_3a | Mayer, Péter | Gaussian; 16; ES64L-G16RevC.01 | Single point Structure | RB3LYP; TD-FC | GEN | -1155.6225495; Eh | |||
 | 2-Oct-2023 | /functional_selection/energy_calc s1_energy_b3lyp_3b | Mayer, Péter | Gaussian; 16; ES64L-G16RevC.01 | Single point Structure | RB3LYP; TD-FC | GEN | -1270.1917546; Eh |
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