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Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
---|---|---|---|---|---|---|---|---|---|---|---|
31-Mar-2023 | NICOTINE_2 | Ieritano, Christian; Haack, Alexander | Orca; 5.0.2; RELEASE | Geometry optimization Minimum | - | def2-TZVPP | -499.40641612; Eh | ||||
31-Mar-2023 | OXICONAZOLE_Z_1 | Ieritano, Christian; Haack, Alexander | Orca; 5.0.2; RELEASE | Geometry optimization Minimum | - | def2-TZVPP | -2774.45703994; Eh | ||||
31-Mar-2023 | OXICONAZOLE_Z_5 | Ieritano, Christian; Haack, Alexander | Orca; 5.0.2; RELEASE | Geometry optimization Minimum | - | def2-TZVPP | -2774.41379895; Eh | ||||
31-Mar-2023 | OXICONAZOLE_Z_4 | Ieritano, Christian; Haack, Alexander | Orca; 5.0.2; RELEASE | Geometry optimization Minimum | - | def2-TZVPP | -2774.45370576; Eh | ||||
31-Mar-2023 | OXFENDAZOLE_3 | Ieritano, Christian; Haack, Alexander | Orca; 5.0.2; RELEASE | Geometry optimization Minimum | - | def2-TZVPP | -1368.02660076; Eh | ||||
31-Mar-2023 | OXFENDAZOLE_2 | Ieritano, Christian; Haack, Alexander | Orca; 5.0.2; RELEASE | Geometry optimization Minimum | - | def2-TZVPP | -1368.02296622; Eh | ||||
31-Mar-2023 | OXICONAZOLE_Z_7 | Ieritano, Christian; Haack, Alexander | Orca; 5.0.2; RELEASE | Geometry optimization Minimum | - | def2-TZVPP | -2774.40777965; Eh | ||||
31-Mar-2023 | PANTOPRAZOLE_5 | Ieritano, Christian; Haack, Alexander | Orca; 5.0.2; RELEASE | Geometry optimization Minimum | - | def2-TZVPP | -1682.26091122; Eh | ||||
31-Mar-2023 | PANTOPRAZOLE_4 | Ieritano, Christian; Haack, Alexander | Orca; 5.0.2; RELEASE | Geometry optimization Minimum | - | def2-TZVPP | -1682.26088307; Eh | ||||
31-Mar-2023 | PARACHLOROPHENOL_2 | Ieritano, Christian; Haack, Alexander | Orca; 5.0.2; RELEASE | Geometry optimization Minimum | - | def2-TZVPP | -767.39891042; Eh |
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- 1038 Orca