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| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 7-Jun-2024 | /Testing_functionals_for_UV 1_PBE_Closed_opt | Dietrich, Fabian | Orca; 5.0.3; RELEASE | Geometry optimization | DFT | def2-TZVPP | -918.01059120; Eh | |||
 | 7-Jun-2024 | /Testing_functionals_for_UV 1_PBE_Open_opt | Dietrich, Fabian | Orca; 5.0.3; RELEASE | Geometry optimization | DFT | def2-TZVPP | -918.04002168; Eh | |||
 | 7-Jun-2024 | /Testing_functionals_for_UV 1_M062x_Closed_opt | Dietrich, Fabian | Orca; 5.0.3; RELEASE | Geometry optimization | - | def2-TZVPP | -918.75385757; Eh | |||
 | 7-Jun-2024 | /Testing_functionals_for_UV 1_M062x_Open_opt | Dietrich, Fabian | Orca; 5.0.3; RELEASE | Geometry optimization | - | def2-TZVPP | -918.77719272; Eh | |||
 | 7-Jun-2024 | /Conformers_of_2_and_3/Orca 2_Closed_4_opt | Dietrich, Fabian | Orca; 5.0.3; RELEASE | Geometry optimization | DFT | def2-TZVPP | -1294.90320441; Eh | |||
 | 7-Jun-2024 | /Conformers_of_2_and_3/Orca 3_Closed_1_opt | Dietrich, Fabian | Orca; 5.0.3; RELEASE | Geometry optimization | DFT | def2-TZVPP | -1334.06043126; Eh | |||
 | 7-Jun-2024 | /Conformers_of_2_and_3/Orca 2_Open_1_opt | Dietrich, Fabian | Orca; 5.0.3; RELEASE | Geometry optimization | DFT | def2-TZVPP | -1294.95197539; Eh | |||
 | 7-Jun-2024 | /Conformers_of_2_and_3/Orca 3_Closed_2_opt | Dietrich, Fabian | Orca; 5.0.3; RELEASE | Geometry optimization | DFT | def2-TZVPP | -1334.05176437; Eh | |||
 | 7-Jun-2024 | /Conformers_of_2_and_3/Orca 2_Open_4_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_Closed_2_opt | Dietrich, Fabian | Orca; 5.0.3; RELEASE | Geometry optimization | DFT | def2-TZVPP | -1294.86625529; Eh |
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