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| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 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 | 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 | PARAQUAT | Ieritano, Christian; Haack, Alexander | Orca; 5.0.2; RELEASE | Geometry optimization | - | def2-TZVPP | -574.68566846; 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 | LEFLUNOMIDE_3 | Ieritano, Christian; Haack, Alexander | Orca; 5.0.2; RELEASE | Geometry optimization | - | def2-TZVPP | -1022.63299726; Eh | |||
 | 31-Mar-2023 | Aminocarb_0b | Ieritano, Christian; Haack, Alexander | Orca; 5.0.3; RELEASE | Geometry optimization | - | def2-TZVPP | -689.19465386; Eh | |||
 | 31-Mar-2023 | Pyrimethanil_0a | Ieritano, Christian; Haack, Alexander | Orca; 5.0.3; RELEASE | Geometry optimization | - | def2-TZVPP | -629.81030332; Eh | |||
 | 31-Mar-2023 | Pyrimethanil_0b | Ieritano, Christian; Haack, Alexander | Orca; 5.0.3; RELEASE | Geometry optimization | - | def2-TZVPP | -629.80956937; Eh |
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