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 | Glycine_0c | Ieritano, Christian; Haack, Alexander | Orca; 5.0.3; RELEASE | Geometry optimization Minimum | - | def2-TZVPP | -284.82109597; Eh | ||||
31-Mar-2023 | Thiobencarb_0a | Ieritano, Christian; Haack, Alexander | Orca; 5.0.3; RELEASE | Geometry optimization Minimum | - | def2-TZVPP | -1455.73685275; Eh | ||||
31-Mar-2023 | Thiobencarb_0c | Ieritano, Christian; Haack, Alexander | Orca; 5.0.3; RELEASE | Geometry optimization Minimum | - | def2-TZVPP | -1455.74289393; Eh | ||||
31-Mar-2023 | Thiobencarb_0d | Ieritano, Christian; Haack, Alexander | Orca; 5.0.3; RELEASE | Geometry optimization Minimum | - | def2-TZVPP | -1455.74238968; Eh | ||||
31-Mar-2023 | Spiroxamine_0d | Ieritano, Christian; Haack, Alexander | Orca; 5.0.3; RELEASE | Geometry optimization Minimum | - | def2-TZVPP | -912.69570789; Eh | ||||
31-Mar-2023 | Mexacarbate_0b | Ieritano, Christian; Haack, Alexander | Orca; 5.0.3; RELEASE | Geometry optimization Minimum | - | def2-TZVPP | -728.50988700; Eh | ||||
31-Mar-2023 | SafraninO_0a | Ieritano, Christian; Haack, Alexander | Orca; 5.0.3; RELEASE | Geometry optimization Minimum | - | def2-TZVPP | -992.47365879; Eh | ||||
31-Mar-2023 | Carboxin_0a | Ieritano, Christian; Haack, Alexander | Orca; 5.0.3; RELEASE | Geometry optimization Minimum | - | def2-TZVPP | -1068.93811124; Eh | ||||
31-Mar-2023 | Cyprodinil_0a | Ieritano, Christian; Haack, Alexander | Orca; 5.0.3; RELEASE | Geometry optimization Minimum | - | def2-TZVPP | -707.21915440; Eh | ||||
31-Mar-2023 | Cyprodinil_0b | Ieritano, Christian; Haack, Alexander | Orca; 5.0.3; RELEASE | Geometry optimization Minimum | - | def2-TZVPP | -707.21668050; Eh |
Results 131-140 of 279 (Search time: 0.001 seconds).
Discover
Subject
- 279 collision cross section
- 279 MobCal
- 279 trajectory method
Program name
- 279 Orca