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Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
---|---|---|---|---|---|---|---|---|---|---|---|
31-Mar-2023 | Flusilazole_0e | Ieritano, Christian; Haack, Alexander | Orca; 5.0.3; RELEASE | Geometry optimization Minimum | - | def2-TZVPP | -1272.64265153; Eh | ||||
31-Mar-2023 | Flusilazole_0b | Ieritano, Christian; Haack, Alexander | Orca; 5.0.3; RELEASE | Geometry optimization Minimum | - | def2-TZVPP | -1272.65563404; Eh | ||||
31-Mar-2023 | Ipconazole_0d | Ieritano, Christian; Haack, Alexander | Orca; 5.0.3; RELEASE | Geometry optimization Minimum | - | def2-TZVPP | -1400.52124460; Eh | ||||
31-Mar-2023 | Ipconazole_0c | Ieritano, Christian; Haack, Alexander | Orca; 5.0.3; RELEASE | Geometry optimization Minimum | - | def2-TZVPP | -1400.50964790; Eh | ||||
31-Mar-2023 | Meprobamate_0a | Ieritano, Christian; Haack, Alexander | Orca; 5.0.3; RELEASE | Geometry optimization Minimum | - | def2-TZVPP | -764.73896320; Eh | ||||
31-Mar-2023 | Meprobamate_0c | Ieritano, Christian; Haack, Alexander | Orca; 5.0.3; RELEASE | Geometry optimization Minimum | - | def2-TZVPP | -764.73101745; Eh | ||||
31-Mar-2023 | Melamine_0a | Ieritano, Christian; Haack, Alexander | Orca; 5.0.3; RELEASE | Geometry optimization Minimum | - | def2-TZVPP | -446.93915396; Eh | ||||
31-Mar-2023 | SalicyclicAcid_0a | Ieritano, Christian; Haack, Alexander | Orca; 5.0.3; RELEASE | Geometry optimization Minimum | - | def2-TZVPP | -496.45152196; Eh | ||||
31-Mar-2023 | SalicyclicAcid_0b | Ieritano, Christian; Haack, Alexander | Orca; 5.0.3; RELEASE | Geometry optimization Minimum | - | def2-TZVPP | -496.44372848; Eh | ||||
31-Mar-2023 | SalicyclicAcid_0d | Ieritano, Christian; Haack, Alexander | Orca; 5.0.3; RELEASE | Geometry optimization Minimum | - | def2-TZVPP | -496.43489699; Eh |
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- 279 high-field mobility
- 279 ion mobility
- 279 MobCal
- 279 trajectory method