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Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
---|---|---|---|---|---|---|---|---|---|---|---|
15-Mar-2023 | CBN_30 | Ieritano, Christian | Orca; 5.0.3; RELEASE | Geometry optimization | - | def2-TZVPP | -966.45548421; Eh | ||||
31-Mar-2023 | LIOTHYRONINE_6 | Ieritano, Christian; Haack, Alexander | Orca; 5.0.2; RELEASE | Geometry optimization | - | def2-TZVPP | -1828.27969399; Eh | ||||
31-Mar-2023 | METHYL_26_DICHLORONICOTINATE_1 | Ieritano, Christian; Haack, Alexander | Orca; 5.0.2; RELEASE | Geometry optimization | - | def2-TZVPP | -1395.77664515; Eh | ||||
31-Mar-2023 | RESERPINE_2 | Ieritano, Christian; Haack, Alexander | Orca; 5.0.2; RELEASE | Geometry optimization | - | def2-TZVPP | -2068.66039095; Eh | ||||
31-Mar-2023 | MEFENACET_6 | Ieritano, Christian; Haack, Alexander | Orca; 5.0.2; RELEASE | Geometry optimization | - | def2-TZVPP | -1276.73399631; Eh | ||||
31-Mar-2023 | MEFENACET_7 | Ieritano, Christian; Haack, Alexander | Orca; 5.0.2; RELEASE | Geometry optimization | - | def2-TZVPP | -1276.74077797; Eh | ||||
31-Mar-2023 | PARAQUAT | Ieritano, Christian; Haack, Alexander | Orca; 5.0.2; RELEASE | Geometry optimization | - | def2-TZVPP | -574.68566846; Eh | ||||
31-Mar-2023 | Erythrosine_2 | Ieritano, Christian; Haack, Alexander | Orca; 5.0.2; RELEASE | Geometry optimization | - | def2-TZVPP | -2334.67547162; Eh | ||||
31-Mar-2023 | NOVALURON_1 | Ieritano, Christian; Haack, Alexander | Orca; 5.0.2; RELEASE | Geometry optimization | - | def2-TZVPP | -2323.24531416; Eh | ||||
31-Mar-2023 | NOVALURON_6 | Ieritano, Christian; Haack, Alexander | Orca; 5.0.2; RELEASE | Geometry optimization | - | def2-TZVPP | -2323.22935085; Eh |
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