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Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
---|---|---|---|---|---|---|---|---|---|---|---|
31-Mar-2023 | TETRAMETHYLAMINE | Ieritano, Christian; Haack, Alexander | Orca; 5.0.2; RELEASE | Geometry optimization Minimum | - | def2-TZVPP | -214.18315873; Eh | ||||
31-Mar-2023 | TETRAETHYLAMINE | Ieritano, Christian; Haack, Alexander | Orca; 5.0.2; RELEASE | Geometry optimization Minimum | - | def2-TZVPP | -371.45037717; Eh | ||||
31-Mar-2023 | THIORIDAZINE_1 | Ieritano, Christian; Haack, Alexander | Orca; 5.0.2; RELEASE | Geometry optimization Minimum | - | def2-TZVPP | -1722.25733067; Eh | ||||
31-Mar-2023 | THIORIDAZINE_2 | Ieritano, Christian; Haack, Alexander | Orca; 5.0.2; RELEASE | Geometry optimization Minimum | - | def2-TZVPP | -1722.27715766; Eh | ||||
31-Mar-2023 | THIABENDAZOLE_3 | Ieritano, Christian; Haack, Alexander | Orca; 5.0.2; RELEASE | Geometry optimization Minimum | - | def2-TZVPP | -948.05973614; Eh | ||||
31-Mar-2023 | DIMETHOMORPH_E_1 | Ieritano, Christian; Haack, Alexander | Orca; 5.0.2; RELEASE | Geometry optimization Minimum | - | def2-TZVPP | -1629.78378390; Eh | ||||
31-Mar-2023 | DIMETHOMORPH_E_2 | Ieritano, Christian; Haack, Alexander | Orca; 5.0.2; RELEASE | Geometry optimization Minimum | - | def2-TZVPP | -1629.77273630; Eh | ||||
31-Mar-2023 | DICHLORVOS_2 | Ieritano, Christian; Haack, Alexander | Orca; 5.0.2; RELEASE | Geometry optimization Minimum | - | def2-TZVPP | -1719.80200990; Eh | ||||
31-Mar-2023 | THYMINE_1 | Ieritano, Christian; Haack, Alexander | Orca; 5.0.2; RELEASE | Geometry optimization Minimum | - | def2-TZVPP | -454.54433608; Eh | ||||
31-Mar-2023 | ETHIPROLE_4 | Ieritano, Christian; Haack, Alexander | Orca; 5.0.2; RELEASE | Geometry optimization Minimum | - | def2-TZVPP | -2413.60444263; Eh |
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