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| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 5-Aug-2022 | 3-Bromoquinoline_ACN_1a | Haack, Alexander | Orca; 5.0.1; RELEASE | Geometry optimization | - | def2-TZVPP | -3108.72932812; Eh | |||
 | 5-Aug-2022 | Me4N_ACN_2b | Haack, Alexander | Orca; 5.0.2; RELEASE | Geometry optimization | - | def2-TZVPP | -479.74550644; Eh | |||
 | 5-Aug-2022 | 3-Bromoquinoline_ACN_3a | Haack, Alexander | Orca; 5.0.1; RELEASE | Geometry optimization | - | def2-TZVPP | -3374.28374381; Eh | |||
 | 5-Aug-2022 | NicotinicAcid_MeOH_3a | Haack, Alexander | Orca; 5.0.2; RELEASE | Geometry optimization | - | def2-TZVPP | -784.56149397; Eh | |||
 | 5-Aug-2022 | Me4N_ACN_2a | Haack, Alexander | Orca; 5.0.2; RELEASE | Geometry optimization | - | def2-TZVPP | -479.75315407; Eh | |||
 | 5-Aug-2022 | Me4N_ACN_1a | Haack, Alexander | Orca; 5.0.2; RELEASE | Geometry optimization | - | def2-TZVPP | -346.96979882; Eh | |||
 | 5-Aug-2022 | 3-Bromoquinoline_ACN_2b | Haack, Alexander | Orca; 5.0.1; RELEASE | Geometry optimization | - | def2-TZVPP | -3241.50761826; Eh | |||
 | 5-Aug-2022 | 3-Bromoquinoline_ACN_2a | Haack, Alexander | Orca; 5.0.1; RELEASE | Geometry optimization | - | def2-TZVPP | -3241.50772352; Eh | |||
 | 5-Aug-2022 | 3-Bromoquinoline_ACN_2d | Haack, Alexander | Orca; 5.0.1; RELEASE | Geometry optimization | - | def2-TZVPP | -3241.50597100; Eh | |||
 | 5-Aug-2022 | 3-Bromoquinoline_ACN_2c | Haack, Alexander | Orca; 5.0.1; RELEASE | Geometry optimization | - | def2-TZVPP | -3241.50917842; Eh |
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