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| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 31-Mar-2023 | TRAMADOL_0 | Ieritano, Christian; Haack, Alexander | Orca; 5.0.3; RELEASE | Geometry optimization Minimum | - | def2-TZVPP | -830.41929399; Eh | |||
 | 31-Mar-2023 | Triticonazole_0c | Ieritano, Christian; Haack, Alexander | Orca; 5.0.3; RELEASE | Geometry optimization Minimum | - | def2-TZVPP | -1359.95590743; Eh | |||
 | 31-Mar-2023 | Thymine_0b | Ieritano, Christian; Haack, Alexander | Orca; 5.0.3; RELEASE | Geometry optimization Minimum | - | def2-TZVPP | -454.54432113; Eh | |||
 | 31-Mar-2023 | Threonine_0d | Ieritano, Christian; Haack, Alexander | Orca; 5.0.3; RELEASE | Geometry optimization Minimum | - | def2-TZVPP | -438.70362636; Eh | |||
 | 31-Mar-2023 | Thymine_0c | Ieritano, Christian; Haack, Alexander | Orca; 5.0.3; RELEASE | Geometry optimization Minimum | - | def2-TZVPP | -454.53745271; Eh | |||
 | 31-Mar-2023 | Triticonazole_0d | Ieritano, Christian; Haack, Alexander | Orca; 5.0.3; RELEASE | Geometry optimization Minimum | - | def2-TZVPP | -1359.97466331; Eh | |||
 | 31-Mar-2023 | Triticonazole_0b | Ieritano, Christian; Haack, Alexander | Orca; 5.0.3; RELEASE | Geometry optimization Minimum | - | def2-TZVPP | -1359.96636490; Eh | |||
 | 31-Mar-2023 | Triticonazole_0a | Ieritano, Christian; Haack, Alexander | Orca; 5.0.3; RELEASE | Geometry optimization Minimum | - | def2-TZVPP | -1359.96071505; Eh | |||
 | 31-Mar-2023 | Thymine_0a | Ieritano, Christian; Haack, Alexander | Orca; 5.0.3; RELEASE | Geometry optimization Minimum | - | def2-TZVPP | -454.54027701; 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