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Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
---|---|---|---|---|---|---|---|---|---|---|---|
31-Mar-2023 | Rotenone_0b | Ieritano, Christian; Haack, Alexander | Orca; 5.0.3; RELEASE | Geometry optimization Minimum | - | def2-TZVPP | -1341.47960543; Eh | ||||
31-Mar-2023 | Rotenone_0a | Ieritano, Christian; Haack, Alexander | Orca; 5.0.3; RELEASE | Geometry optimization Minimum | - | def2-TZVPP | -1341.47793936; Eh | ||||
31-Mar-2023 | Rotenone_0c | Ieritano, Christian; Haack, Alexander | Orca; 5.0.3; RELEASE | Geometry optimization Minimum | - | def2-TZVPP | -1341.45183305; Eh | ||||
31-Mar-2023 | CLENBUTEROL_PROT1_0 | Ieritano, Christian; Haack, Alexander | Orca; 5.0.3; RELEASE | Geometry optimization Minimum | - | def2-TZVPP | -1573.73957771; Eh | ||||
31-Mar-2023 | Chlortoluron_0c | Ieritano, Christian; Haack, Alexander | Orca; 5.0.3; RELEASE | Geometry optimization Minimum | - | def2-TZVPP | -1034.27195558; Eh | ||||
31-Mar-2023 | Chlortoluron_0a | Ieritano, Christian; Haack, Alexander | Orca; 5.0.3; RELEASE | Geometry optimization Minimum | - | def2-TZVPP | -1034.27235929; Eh | ||||
31-Mar-2023 | Chlortoluron_0b | Ieritano, Christian; Haack, Alexander | Orca; 5.0.3; RELEASE | Geometry optimization Minimum | - | def2-TZVPP | -1034.28135343; Eh | ||||
31-Mar-2023 | Dioxacarb_0b | Ieritano, Christian; Haack, Alexander | Orca; 5.0.3; RELEASE | Geometry optimization Minimum | - | def2-TZVPP | -783.08176855; Eh | ||||
31-Mar-2023 | Dioxacarb_0d | Ieritano, Christian; Haack, Alexander | Orca; 5.0.3; RELEASE | Geometry optimization Minimum | - | def2-TZVPP | -783.09280056; Eh | ||||
31-Mar-2023 | Dioxacarb_0a | Ieritano, Christian; Haack, Alexander | Orca; 5.0.3; RELEASE | Geometry optimization Minimum | - | def2-TZVPP | -783.08082515; Eh |
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- 279 collision cross section
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- 279 Orca