Search
Add filters:
Use filters to refine the search results.
Item hits:
Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
---|---|---|---|---|---|---|---|---|---|---|---|
31-Mar-2023 | Norbuprenorphine_0b | Ieritano, Christian; Haack, Alexander | Orca; 5.0.3; RELEASE | Geometry optimization Minimum | - | def2-TZVPP | -1329.87636126; Eh | ||||
31-Mar-2023 | NICOTINIC_ACID_0 | Ieritano, Christian; Haack, Alexander | Orca; 5.0.3; RELEASE | Geometry optimization Minimum | - | def2-TZVPP | -437.26830979; 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 | Norsetraline_0b | Ieritano, Christian; Haack, Alexander | Orca; 5.0.3; RELEASE | Geometry optimization Minimum | - | def2-TZVPP | -1594.34144022; 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 | Pencycuron_0b | Ieritano, Christian; Haack, Alexander | Orca; 5.0.3; RELEASE | Geometry optimization Minimum | - | def2-TZVPP | -1382.08418094; Eh | ||||
31-Mar-2023 | Pencycuron_0d | Ieritano, Christian; Haack, Alexander | Orca; 5.0.3; RELEASE | Geometry optimization Minimum | - | def2-TZVPP | -1382.07198692; Eh | ||||
31-Mar-2023 | Pencycuron_0a | Ieritano, Christian; Haack, Alexander | Orca; 5.0.3; RELEASE | Geometry optimization Minimum | - | def2-TZVPP | -1382.08336628; Eh |
Results 11-20 of 309 (Search time: 0.001 seconds).
Discover
Subject
- 309 collision cross section
- 309 high-field mobility
- 309 ion mobility
- 309 MobCal
- 309 trajectory method
Program name
- 309 Orca
Calculation type
Method
- 11 DFT