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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 | 3-Bromoquinoline_ACN_1b | Haack, Alexander | Orca; 5.0.1; RELEASE | Geometry optimization Minimum | - | def2-TZVPP | -3108.71163857; 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_2b | Haack, Alexander | Orca; 5.0.1; RELEASE | Geometry optimization | - | def2-TZVPP | -3241.50761826; Eh | ||||
5-Aug-2022 | 3-Bromoquinoline_ACN_2c | Haack, Alexander | Orca; 5.0.1; RELEASE | Geometry optimization | - | def2-TZVPP | -3241.50917842; 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_3a | Haack, Alexander | Orca; 5.0.1; RELEASE | Geometry optimization | - | def2-TZVPP | -3374.28374381; Eh | ||||
17-Nov-2021 | /3-Bromoquinoline_Clusters/ACN_Clusters 3-Bromoquinoline_ACN_1a | Haack, Alexander | Orca; 5.0.1; RELEASE | Geometry optimization | - | def2-TZVPP | -3108.72932812; Eh | ||||
17-Nov-2021 | /3-Bromoquinoline_Clusters/ACN_Clusters 3-Bromoquinoline_ACN_1b | Haack, Alexander | Orca; 5.0.1; RELEASE | Geometry optimization Minimum | - | def2-TZVPP | -3108.71163857; Eh | ||||
17-Nov-2021 | /3-Bromoquinoline_Clusters/ACN_Clusters 3-Bromoquinoline_ACN_2a | Haack, Alexander | Orca; 5.0.1; RELEASE | Geometry optimization | - | def2-TZVPP | -3241.50772352; Eh | ||||
17-Nov-2021 | /3-Bromoquinoline_Clusters/ACN_Clusters 3-Bromoquinoline_ACN_2b | Haack, Alexander | Orca; 5.0.1; RELEASE | Geometry optimization | - | def2-TZVPP | -3241.50761826; Eh | ||||
17-Nov-2021 | /3-Bromoquinoline_Clusters/ACN_Clusters 3-Bromoquinoline_ACN_2c | Haack, Alexander | Orca; 5.0.1; RELEASE | Geometry optimization | - | def2-TZVPP | -3241.50917842; Eh | ||||
17-Nov-2021 | /3-Bromoquinoline_Clusters/ACN_Clusters 3-Bromoquinoline_ACN_2d | Haack, Alexander | Orca; 5.0.1; RELEASE | Geometry optimization | - | def2-TZVPP | -3241.50597100; Eh | ||||
17-Nov-2021 | /3-Bromoquinoline_Clusters/ACN_Clusters 3-Bromoquinoline_ACN_3a | Haack, Alexander | Orca; 5.0.1; RELEASE | Geometry optimization | - | def2-TZVPP | -3374.28374381; Eh | ||||
17-Nov-2021 | /3-Bromoquinoline_Clusters/H2O_Clusters 3-Bromoquinoline_H2O_1a | Haack, Alexander | Orca; 5.0.1; RELEASE | Geometry optimization Minimum | - | def2-TZVPP | -3052.40094343; Eh | ||||
17-Nov-2021 | /3-Bromoquinoline_Clusters/H2O_Clusters 3-Bromoquinoline_H2O_2a | Haack, Alexander | Orca; 5.0.1; RELEASE | Geometry optimization | - | def2-TZVPP | -3128.86205467; Eh | ||||
17-Nov-2021 | /3-Bromoquinoline_Clusters/H2O_Clusters 3-Bromoquinoline_H2O_2b | Haack, Alexander | Orca; 5.0.1; RELEASE | Geometry optimization Minimum | - | def2-TZVPP | -3128.86343344; Eh | ||||
17-Nov-2021 | /3-Bromoquinoline_Clusters/H2O_Clusters 3-Bromoquinoline_H2O_2c | Haack, Alexander | Orca; 5.0.1; RELEASE | Geometry optimization Minimum | - | def2-TZVPP | -3128.85658480; Eh | ||||
17-Nov-2021 | /3-Bromoquinoline_Clusters/H2O_Clusters 3-Bromoquinoline_H2O_2d | Haack, Alexander | Orca; 5.0.1; RELEASE | Geometry optimization Minimum | - | def2-TZVPP | -3128.86356473; Eh | ||||
17-Nov-2021 | /3-Bromoquinoline_Clusters/H2O_Clusters 3-Bromoquinoline_H2O_3a | Haack, Alexander | Orca; 5.0.1; RELEASE | Geometry optimization Minimum | - | def2-TZVPP | -3205.31844334; Eh |