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Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
---|---|---|---|---|---|---|---|---|---|---|---|
31-Mar-2023 | SalicyclicAcid_0d | Ieritano, Christian; Haack, Alexander | Orca; 5.0.3; RELEASE | Geometry optimization Minimum | - | def2-TZVPP | -496.43489699; Eh | ||||
31-Mar-2023 | Sarcosine_0b | Ieritano, Christian; Haack, Alexander | Orca; 5.0.3; RELEASE | Geometry optimization Minimum | - | def2-TZVPP | -324.15143938; Eh | ||||
31-Mar-2023 | Thiobencarb_0b | Ieritano, Christian; Haack, Alexander | Orca; 5.0.3; RELEASE | Geometry optimization Minimum | - | def2-TZVPP | -1455.72955009; Eh | ||||
31-Mar-2023 | Spiroxamine_0a | Ieritano, Christian; Haack, Alexander | Orca; 5.0.3; RELEASE | Geometry optimization Minimum | - | def2-TZVPP | -912.68814177; Eh | ||||
31-Mar-2023 | Spiroxamine_0b | Ieritano, Christian; Haack, Alexander | Orca; 5.0.3; RELEASE | Geometry optimization Minimum | - | def2-TZVPP | -912.69581447; Eh | ||||
31-Mar-2023 | Threonine_0a | Ieritano, Christian; Haack, Alexander | Orca; 5.0.3; RELEASE | Geometry optimization Minimum | - | def2-TZVPP | -438.71744643; Eh | ||||
31-Mar-2023 | Sarcosine_0c | Ieritano, Christian; Haack, Alexander | Orca; 5.0.3; RELEASE | Geometry optimization Minimum | - | def2-TZVPP | -324.14319287; Eh | ||||
31-Mar-2023 | Tricyclazole_0b | Ieritano, Christian; Haack, Alexander | Orca; 5.0.3; RELEASE | Geometry optimization Minimum | - | def2-TZVPP | -910.02168188; Eh | ||||
31-Mar-2023 | Tricyclazole_0c | Ieritano, Christian; Haack, Alexander | Orca; 5.0.3; RELEASE | Geometry optimization Minimum | - | def2-TZVPP | -909.93512074; Eh | ||||
31-Mar-2023 | Threonine_0c | Ieritano, Christian; Haack, Alexander | Orca; 5.0.3; RELEASE | Geometry optimization Minimum | - | def2-TZVPP | -438.70146073; Eh |
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- 279 collision cross section
- 279 high-field mobility
- 279 ion mobility
- 279 MobCal
- 279 trajectory method
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- 279 Orca