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Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
---|---|---|---|---|---|---|---|---|---|---|---|
31-Mar-2023 | Monolinuron_0c | Ieritano, Christian; Haack, Alexander | Orca; 5.0.3; RELEASE | Geometry optimization Minimum | - | def2-TZVPP | -1070.11718745; Eh | ||||
31-Mar-2023 | Monuron_0c | Ieritano, Christian; Haack, Alexander | Orca; 5.0.3; RELEASE | Geometry optimization Minimum | - | def2-TZVPP | -994.94798018; Eh | ||||
31-Mar-2023 | Monuron_0a | Ieritano, Christian; Haack, Alexander | Orca; 5.0.3; RELEASE | Geometry optimization Minimum | - | def2-TZVPP | -994.95711859; Eh | ||||
31-Mar-2023 | Monuron_0b | Ieritano, Christian; Haack, Alexander | Orca; 5.0.3; RELEASE | Geometry optimization Minimum | - | def2-TZVPP | -994.94742465; Eh | ||||
31-Mar-2023 | N_DESALKYLFLURAZEPAM_0 | Ieritano, Christian; Haack, Alexander | Orca; 5.0.3; RELEASE | Geometry optimization Minimum | - | def2-TZVPP | -1322.85996043; Eh | ||||
31-Mar-2023 | Monuron_0d | Ieritano, Christian; Haack, Alexander | Orca; 5.0.3; RELEASE | Geometry optimization Minimum | - | def2-TZVPP | -994.94860104; Eh | ||||
31-Mar-2023 | Naloxone_0b | Ieritano, Christian; Haack, Alexander | Orca; 5.0.3; RELEASE | Geometry optimization Minimum | - | def2-TZVPP | -1092.77005606; Eh | ||||
31-Mar-2023 | Naloxone_0a | Ieritano, Christian; Haack, Alexander | Orca; 5.0.3; RELEASE | Geometry optimization Minimum | - | def2-TZVPP | -1092.77491823; Eh | ||||
31-Mar-2023 | Naloxone_0c | Ieritano, Christian; Haack, Alexander | Orca; 5.0.3; RELEASE | Geometry optimization Minimum | - | def2-TZVPP | -1092.77375361; Eh | ||||
31-Mar-2023 | Niacinamide_0c | Ieritano, Christian; Haack, Alexander | Orca; 5.0.3; RELEASE | Geometry optimization Minimum | - | def2-TZVPP | -417.37334992; Eh |
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Subject
- 309 high-field mobility
- 309 MobCal
Method
- 11 DFT