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| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 31-Mar-2023 | Meprobamate_0b | Ieritano, Christian; Haack, Alexander | Orca; 5.0.3; RELEASE | Geometry optimization Minimum | - | def2-TZVPP | -764.73885487; Eh | |||
 | 31-Mar-2023 | Melamine_0b | Ieritano, Christian; Haack, Alexander | Orca; 5.0.3; RELEASE | Geometry optimization Minimum | - | def2-TZVPP | -446.90580867; Eh | |||
 | 31-Mar-2023 | Mevinphos_0a | Ieritano, Christian; Haack, Alexander | Orca; 5.0.3; RELEASE | Geometry optimization Minimum | - | def2-TZVPP | -1067.81965991; Eh | |||
 | 31-Mar-2023 | Methiocarb_0c | Ieritano, Christian; Haack, Alexander | Orca; 5.0.3; RELEASE | Geometry optimization Minimum | - | def2-TZVPP | -1032.04133583; Eh | |||
 | 31-Mar-2023 | Mevinphos_0b | Ieritano, Christian; Haack, Alexander | Orca; 5.0.3; RELEASE | Geometry optimization Minimum | - | def2-TZVPP | -1067.81895886; Eh | |||
 | 31-Mar-2023 | LPAGMSAKMLGGVFKID | Ieritano, Christian; Haack, Alexander | Orca; 5.0.2; RELEASE | Single point | DFT | def2-TZVPP | -6471.93286776; Eh | |||
 | 31-Mar-2023 | TNNMFIKDIHIKFHE | Ieritano, Christian; Haack, Alexander | Orca; 5.0.2; RELEASE | Single point | DFT | def2-TZVPP | -6748.45773431; Eh | |||
 | 31-Mar-2023 | YWHKNKYVLTYSCLFAA | Ieritano, Christian; Haack, Alexander | Orca; 5.0.2; RELEASE | Single point | DFT | def2-TZVPP | -7440.90886849; Eh | |||
 | 31-Mar-2023 | Thymine_0c | Ieritano, Christian; Haack, Alexander | Orca; 5.0.3; RELEASE | Geometry optimization Minimum | - | def2-TZVPP | -454.53745271; Eh |
Results 301-309 of 309 (Search time: 0.001 seconds).
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Subject
- 309 high-field mobility
- 309 ion mobility
- 309 trajectory method
Method
- 11 DFT