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| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 7-Jun-2024 | /Conformers_of_2_and_3/Orca 2_Closed_3_opt | Dietrich, Fabian | Orca; 5.0.3; RELEASE | Geometry optimization | DFT | def2-TZVPP | -1294.95094322; Eh | |||
 | 7-Jun-2024 | /Conformers_of_2_and_3/Orca 2_Open_3_opt | Dietrich, Fabian | Orca; 5.0.3; RELEASE | Geometry optimization | DFT | def2-TZVPP | -1294.95154198; Eh | |||
 | 7-Jun-2024 | /Conformers_of_2_and_3/Orca 2_Open_2_opt | Dietrich, Fabian | Orca; 5.0.3; RELEASE | Geometry optimization | DFT | def2-TZVPP | -1294.99214710; Eh | |||
 | 7-Jun-2024 | /Conformers_of_2_and_3/Orca 3_Closed_4_opt | Dietrich, Fabian | Orca; 5.0.3; RELEASE | Geometry optimization | DFT | def2-TZVPP | -1334.04408103; Eh | |||
 | 7-Jun-2024 | /Conformers_of_2_and_3/Orca 3_Open_4_opt | Dietrich, Fabian | Orca; 5.0.3; RELEASE | Geometry optimization | DFT | def2-TZVPP | -1334.06424285; Eh | |||
 | 7-Jun-2024 | /Conformers_of_2_and_3/Orca 3_Open_1_opt | Dietrich, Fabian | Orca; 5.0.3; RELEASE | Geometry optimization | DFT | def2-TZVPP | -1334.29353986; Eh | |||
 | 7-Jun-2024 | /Conformers_of_2_and_3/Orca 3_Closed_3_opt | Dietrich, Fabian | Orca; 5.0.3; RELEASE | Geometry optimization | DFT | def2-TZVPP | -1334.04980490; Eh | |||
 | 7-Jun-2024 | /Conformers_of_2_and_3/Orca 3_Open_3_opt | Dietrich, Fabian | Orca; 5.0.3; RELEASE | Geometry optimization | DFT | def2-TZVPP | -1334.06368334; Eh | |||
 | 7-Jun-2024 | /Conformers_of_2_and_3/Orca 3_Open_2_opt | Dietrich, Fabian | Orca; 5.0.3; RELEASE | Geometry optimization | DFT | def2-TZVPP | -1334.06352635; Eh | |||
 | 7-Jun-2024 | /Testing_functionals_for_UV 1_B3LYP_Close_opt | Dietrich, Fabian | Orca; 5.0.3; RELEASE | Geometry optimization | DFT | def2-TZVPP | -918.58198931; Eh |
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