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Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
---|---|---|---|---|---|---|---|---|---|---|---|
31-Mar-2023 | Dioxacarb_0c | Ieritano, Christian; Haack, Alexander | Orca; 5.0.3; RELEASE | Geometry optimization Minimum | - | def2-TZVPP | -783.08641103; Eh | ||||
31-Mar-2023 | Fenuron_0d | Ieritano, Christian; Haack, Alexander | Orca; 5.0.3; RELEASE | Geometry optimization Minimum | - | def2-TZVPP | -535.34054682; Eh | ||||
31-Mar-2023 | Flusilazole_0a | Ieritano, Christian; Haack, Alexander | Orca; 5.0.3; RELEASE | Geometry optimization Minimum | - | def2-TZVPP | -1272.65440484; Eh | ||||
31-Mar-2023 | Fenuron_0b | Ieritano, Christian; Haack, Alexander | Orca; 5.0.3; RELEASE | Geometry optimization Minimum | - | def2-TZVPP | -535.34038670; Eh | ||||
31-Mar-2023 | Fenuron_0c | Ieritano, Christian; Haack, Alexander | Orca; 5.0.3; RELEASE | Geometry optimization Minimum | - | def2-TZVPP | -535.34012897; Eh | ||||
31-Mar-2023 | Ipconazole_0b | Ieritano, Christian; Haack, Alexander | Orca; 5.0.3; RELEASE | Geometry optimization Minimum | - | def2-TZVPP | -1400.50390419; Eh | ||||
31-Mar-2023 | Ipconazole_0a | Ieritano, Christian; Haack, Alexander | Orca; 5.0.3; RELEASE | Geometry optimization Minimum | - | def2-TZVPP | -1400.49919397; Eh | ||||
31-Mar-2023 | Threonine_0b | Ieritano, Christian; Haack, Alexander | Orca; 5.0.3; RELEASE | Geometry optimization Minimum | - | def2-TZVPP | -438.71085744; 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_0g | Ieritano, Christian; Haack, Alexander | Orca; 5.0.3; RELEASE | Geometry optimization Minimum | - | def2-TZVPP | -445.25895505; Eh |
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- 279 ion mobility
- 279 MobCal
- 279 two-temperature theory
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- 279 Orca