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Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
---|---|---|---|---|---|---|---|---|---|---|---|
31-Mar-2023 | Noroxycodone_0a | Ieritano, Christian; Haack, Alexander | Orca; 5.0.3; RELEASE | Geometry optimization Minimum | - | def2-TZVPP | -1015.36014125; Eh | ||||
31-Mar-2023 | Norcodeine_0b | Ieritano, Christian; Haack, Alexander | Orca; 5.0.3; RELEASE | Geometry optimization Minimum | - | def2-TZVPP | -940.09753427; Eh | ||||
31-Mar-2023 | Nuarimol_0c | Ieritano, Christian; Haack, Alexander | Orca; 5.0.3; RELEASE | Geometry optimization Minimum | - | def2-TZVPP | -1400.23772917; Eh | ||||
31-Mar-2023 | Nuarimol_0a | Ieritano, Christian; Haack, Alexander | Orca; 5.0.3; RELEASE | Geometry optimization Minimum | - | def2-TZVPP | -1400.23707418; Eh | ||||
31-Mar-2023 | Nuarimol_0b | Ieritano, Christian; Haack, Alexander | Orca; 5.0.3; RELEASE | Geometry optimization Minimum | - | def2-TZVPP | -1400.23834511; Eh | ||||
31-Mar-2023 | Nortriptyline_0a | Ieritano, Christian; Haack, Alexander | Orca; 5.0.3; RELEASE | Geometry optimization Minimum | - | def2-TZVPP | -791.84652532; Eh | ||||
31-Mar-2023 | Nortriptyline_0b | Ieritano, Christian; Haack, Alexander | Orca; 5.0.3; RELEASE | Geometry optimization Minimum | - | def2-TZVPP | -791.84156733; Eh | ||||
31-Mar-2023 | Nortriptyline_0c | Ieritano, Christian; Haack, Alexander | Orca; 5.0.3; RELEASE | Geometry optimization Minimum | - | def2-TZVPP | -791.84042367; Eh | ||||
31-Mar-2023 | Nuarimol_0d | Ieritano, Christian; Haack, Alexander | Orca; 5.0.3; RELEASE | Geometry optimization Minimum | - | def2-TZVPP | -1400.23786203; Eh | ||||
31-Mar-2023 | Oxadixyl_0b | Ieritano, Christian; Haack, Alexander | Orca; 5.0.3; RELEASE | Geometry optimization Minimum | - | def2-TZVPP | -955.16828016; Eh |
Results 31-40 of 309 (Search time: 0.001 seconds).
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- 309 high-field mobility
- 309 ion mobility
- 309 MobCal
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- 309 Orca
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- 11 DFT