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Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
---|---|---|---|---|---|---|---|---|---|---|---|
31-Mar-2023 | KLVFFVHHQKLVFYR | Ieritano, Christian; Haack, Alexander | Orca; 5.0.2; RELEASE | Single point | DFT | def2-TZVPP | -6549.65293394; Eh | ||||
31-Mar-2023 | KRIVQRIKDFLR | Ieritano, Christian; Haack, Alexander | Orca; 5.0.2; RELEASE | Single point | DFT | def2-TZVPP | -5303.61745072; Eh | ||||
31-Mar-2023 | LLGGGGDFR | Ieritano, Christian; Haack, Alexander | Orca; 5.0.2; RELEASE | Geometry optimization | - | def2-TZVPP | -3086.38116694; Eh | ||||
31-Mar-2023 | Carbendazim_0b | Ieritano, Christian; Haack, Alexander | Orca; 5.0.3; RELEASE | Geometry optimization Minimum | - | def2-TZVPP | -663.56404035; Eh | ||||
31-Mar-2023 | Carbendazim_0a | Ieritano, Christian; Haack, Alexander | Orca; 5.0.3; RELEASE | Geometry optimization Minimum | - | def2-TZVPP | -663.57280023; Eh | ||||
31-Mar-2023 | Butocarboxim_0f | Ieritano, Christian; Haack, Alexander | Orca; 5.0.3; RELEASE | Geometry optimization | - | def2-TZVPP | -933.72611836; Eh | ||||
31-Mar-2023 | CAFFEINE_0 | Ieritano, Christian; Haack, Alexander | Orca; 5.0.3; RELEASE | Geometry optimization Minimum | - | def2-TZVPP | -680.81071112; Eh | ||||
31-Mar-2023 | Cyromazine_0c | Ieritano, Christian; Haack, Alexander | Orca; 5.0.3; RELEASE | Geometry optimization Minimum | - | def2-TZVPP | -563.65090305; Eh | ||||
31-Mar-2023 | Cyromazine_0b | Ieritano, Christian; Haack, Alexander | Orca; 5.0.3; RELEASE | Geometry optimization Minimum | - | def2-TZVPP | -563.64531698; Eh | ||||
31-Mar-2023 | Cyromazine_0a | Ieritano, Christian; Haack, Alexander | Orca; 5.0.3; RELEASE | Geometry optimization Minimum | - | def2-TZVPP | -563.64456267; Eh |
Results 241-250 of 309 (Search time: 0.002 seconds).
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Subject
- 309 collision cross section
- 309 high-field mobility
- 309 ion mobility
- 309 MobCal
- 309 trajectory method
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Method
- 11 DFT