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Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
---|---|---|---|---|---|---|---|---|---|---|---|
31-Mar-2023 | Mepronil_0c | Ieritano, Christian; Haack, Alexander | Orca; 5.0.3; RELEASE | Geometry optimization Minimum | - | def2-TZVPP | -864.90796610; Eh | ||||
31-Mar-2023 | Mepronil_0d | Ieritano, Christian; Haack, Alexander | Orca; 5.0.3; RELEASE | Geometry optimization Minimum | - | def2-TZVPP | -864.90737603; Eh | ||||
31-Mar-2023 | Mepronil_0e | Ieritano, Christian; Haack, Alexander | Orca; 5.0.3; RELEASE | Geometry optimization Minimum | - | def2-TZVPP | -864.91231888; Eh | ||||
31-Mar-2023 | Methamphetamine_0b | Ieritano, Christian; Haack, Alexander | Orca; 5.0.3; RELEASE | Geometry optimization Minimum | - | def2-TZVPP | -445.26628220; Eh | ||||
31-Mar-2023 | Methamphetamine_0f | Ieritano, Christian; Haack, Alexander | Orca; 5.0.3; RELEASE | Geometry optimization Minimum | - | def2-TZVPP | -445.25797668; Eh | ||||
31-Mar-2023 | Methamphetamine_0c | Ieritano, Christian; Haack, Alexander | Orca; 5.0.3; RELEASE | Geometry optimization Minimum | - | def2-TZVPP | -445.26628327; Eh | ||||
31-Mar-2023 | Methamphetamine_0d | Ieritano, Christian; Haack, Alexander | Orca; 5.0.3; RELEASE | Geometry optimization Minimum | - | def2-TZVPP | -445.26320135; Eh | ||||
31-Mar-2023 | Methamphetamine_0e | Ieritano, Christian; Haack, Alexander | Orca; 5.0.3; RELEASE | Geometry optimization Minimum | - | def2-TZVPP | -445.25943693; Eh | ||||
31-Mar-2023 | Methiocarb_0c | Ieritano, Christian; Haack, Alexander | Orca; 5.0.3; RELEASE | Geometry optimization Minimum | - | def2-TZVPP | -1032.04133583; Eh | ||||
31-Mar-2023 | Methamphetamine_0g | Ieritano, Christian; Haack, Alexander | Orca; 5.0.3; RELEASE | Geometry optimization Minimum | - | def2-TZVPP | -445.25895505; Eh |
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- 1038 Orca