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| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 31-Mar-2023 | IOPANOIC_ACID_R_5 | Ieritano, Christian; Haack, Alexander | Orca; 5.0.2; RELEASE | Geometry optimization Minimum | - | def2-TZVPP | -1525.37337920; Eh | |||
 | 31-Mar-2023 | IOPANOIC_ACID_R_4 | Ieritano, Christian; Haack, Alexander | Orca; 5.0.2; RELEASE | Geometry optimization Minimum | - | def2-TZVPP | -1525.37638803; Eh | |||
 | 31-Mar-2023 | MECLIZINE_R_1 | Ieritano, Christian; Haack, Alexander | Orca; 5.0.2; RELEASE | Geometry optimization Minimum | - | def2-TZVPP | -1539.09060419; Eh | |||
 | 31-Mar-2023 | LOXAPINE_3 | Ieritano, Christian; Haack, Alexander | Orca; 5.0.2; RELEASE | Geometry optimization Minimum | - | def2-TZVPP | -1396.85140162; Eh | |||
 | 31-Mar-2023 | LOXAPINE_4 | Ieritano, Christian; Haack, Alexander | Orca; 5.0.2; RELEASE | Geometry optimization Minimum | - | def2-TZVPP | -1396.87368044; Eh | |||
 | 31-Mar-2023 | LOXAPINE_1 | Ieritano, Christian; Haack, Alexander | Orca; 5.0.2; RELEASE | Geometry optimization Minimum | - | def2-TZVPP | -1396.88725706; Eh | |||
 | 31-Mar-2023 | LOXAPINE_2 | Ieritano, Christian; Haack, Alexander | Orca; 5.0.2; RELEASE | Geometry optimization Minimum | - | def2-TZVPP | -1396.84450617; Eh | |||
 | 31-Mar-2023 | MECLIZINE_R_6 | Ieritano, Christian; Haack, Alexander | Orca; 5.0.2; RELEASE | Geometry optimization Minimum | - | def2-TZVPP | -1539.09301414; Eh | |||
 | 31-Mar-2023 | MECLIZINE_R_5 | Ieritano, Christian; Haack, Alexander | Orca; 5.0.2; RELEASE | Geometry optimization Minimum | - | def2-TZVPP | -1539.09560999; Eh | |||
 | 31-Mar-2023 | METHCHLORETHAMINE | Ieritano, Christian; Haack, Alexander | Orca; 5.0.2; RELEASE | Geometry optimization Minimum | - | def2-TZVPP | -1172.72556828; Eh |
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- 1038 Orca