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Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
---|---|---|---|---|---|---|---|---|---|---|---|
31-Mar-2023 | Oxadixyl_0a | Ieritano, Christian; Haack, Alexander | Orca; 5.0.3; RELEASE | Geometry optimization Minimum | - | def2-TZVPP | -955.16232363; Eh | ||||
31-Mar-2023 | Oxadixyl_0c | Ieritano, Christian; Haack, Alexander | Orca; 5.0.3; RELEASE | Geometry optimization Minimum | - | def2-TZVPP | -955.16071206; Eh | ||||
31-Mar-2023 | Oxadixyl_0e | Ieritano, Christian; Haack, Alexander | Orca; 5.0.3; RELEASE | Geometry optimization Minimum | - | def2-TZVPP | -955.16201037; Eh | ||||
31-Mar-2023 | Oxadixyl_0d | Ieritano, Christian; Haack, Alexander | Orca; 5.0.3; RELEASE | Geometry optimization Minimum | - | def2-TZVPP | -955.17230631; Eh | ||||
31-Mar-2023 | PHENACETIN_0 | Ieritano, Christian; Haack, Alexander | Orca; 5.0.3; RELEASE | Geometry optimization Minimum | - | def2-TZVPP | -594.52977939; Eh | ||||
31-Mar-2023 | Pencycuron_0d | Ieritano, Christian; Haack, Alexander | Orca; 5.0.3; RELEASE | Geometry optimization Minimum | - | def2-TZVPP | -1382.07198692; Eh | ||||
31-Mar-2023 | Pencycuron_0c | Ieritano, Christian; Haack, Alexander | Orca; 5.0.3; RELEASE | Geometry optimization Minimum | - | def2-TZVPP | -1382.07875488; Eh | ||||
31-Mar-2023 | Pencycuron_0b | Ieritano, Christian; Haack, Alexander | Orca; 5.0.3; RELEASE | Geometry optimization Minimum | - | def2-TZVPP | -1382.08418094; Eh | ||||
31-Mar-2023 | Pencycuron_0a | Ieritano, Christian; Haack, Alexander | Orca; 5.0.3; RELEASE | Geometry optimization Minimum | - | def2-TZVPP | -1382.08336628; Eh | ||||
31-Mar-2023 | Pirimicarb_0a | Ieritano, Christian; Haack, Alexander | Orca; 5.0.3; RELEASE | Geometry optimization Minimum | - | def2-TZVPP | -799.97669419; Eh |
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- 279 high-field mobility
- 279 ion mobility
- 279 MobCal
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- 279 Orca