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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_cam_uv_dichloromethane | Mayer, Péter | Gaussian; 09; ES64L-G09RevE.01 | Single point Structure | RCAM-B3LYP; TD-FC | 6-311+G(D,P) | -592.2510042; Eh | |||
 | 18-Sep-2023 | /method_selection/UVVis azapent_m06_uv_dichloromethane | Mayer, Péter | Gaussian; 09; ES64L-G09RevE.01 | Single point Structure | RM062X; TD-FC | 6-311+G(D,P) | -592.3201301; 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_m11_uv_dichloromethane | Mayer, Péter | Gaussian; 09; ES64L-G09RevE.01 | Single point Structure | RM11; TD-FC | 6-311+G(D,P) | -592.221752; 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 | /method_selection/UVVis azapent_m11l_uv_dichloromethane | Mayer, Péter | Gaussian; 09; ES64L-G09RevE.01 | Single point Structure | RM11L; TD-FC | 6-311+G(D,P) | -592.4459774; Eh |
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