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Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
---|---|---|---|---|---|---|---|---|---|---|---|
31-Mar-2023 | Dimetridazole_0b | Ieritano, Christian; Haack, Alexander | Orca; 5.0.3; RELEASE | Geometry optimization Minimum | - | def2-TZVPP | -509.76790158; Eh | ||||
31-Mar-2023 | Fenhexamid_0e | Ieritano, Christian; Haack, Alexander | Orca; 5.0.3; RELEASE | Geometry optimization Minimum | - | def2-TZVPP | -1669.82116685; Eh | ||||
31-Mar-2023 | Fenobucarb_0a | Ieritano, Christian; Haack, Alexander | Orca; 5.0.3; RELEASE | Geometry optimization Minimum | - | def2-TZVPP | -673.16376911; Eh | ||||
31-Mar-2023 | Fenobucarb_0c | Ieritano, Christian; Haack, Alexander | Orca; 5.0.3; RELEASE | Geometry optimization Minimum | - | def2-TZVPP | -673.16574898; Eh | ||||
31-Mar-2023 | Fenobucarb_0d | Ieritano, Christian; Haack, Alexander | Orca; 5.0.3; RELEASE | Geometry optimization Minimum | - | def2-TZVPP | -673.16367918; Eh | ||||
31-Mar-2023 | Fenobucarb_0b | Ieritano, Christian; Haack, Alexander | Orca; 5.0.3; RELEASE | Geometry optimization Minimum | - | def2-TZVPP | -673.16575338; Eh | ||||
31-Mar-2023 | Glycine_0a | Ieritano, Christian; Haack, Alexander | Orca; 5.0.3; RELEASE | Geometry optimization Minimum | - | def2-TZVPP | -284.83334445; Eh | ||||
31-Mar-2023 | GABA_0d | Ieritano, Christian; Haack, Alexander | Orca; 5.0.3; RELEASE | Geometry optimization Minimum | - | def2-TZVPP | -363.48018603; Eh | ||||
31-Mar-2023 | Glycine_0b | Ieritano, Christian; Haack, Alexander | Orca; 5.0.3; RELEASE | Geometry optimization Minimum | - | def2-TZVPP | -284.82438245; Eh | ||||
31-Mar-2023 | GABA_0c | Ieritano, Christian; Haack, Alexander | Orca; 5.0.3; RELEASE | Geometry optimization Minimum | - | def2-TZVPP | -363.48982058; Eh |
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- 279 collision cross section
- 279 ion mobility
- 279 MobCal
- 279 two-temperature theory
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- 279 Orca