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Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
---|---|---|---|---|---|---|---|---|---|---|---|
31-Mar-2023 | Melamine_0a | Ieritano, Christian; Haack, Alexander | Orca; 5.0.3; RELEASE | Geometry optimization Minimum | - | def2-TZVPP | -446.93915396; Eh | ||||
31-Mar-2023 | SalicyclicAcid_0a | Ieritano, Christian; Haack, Alexander | Orca; 5.0.3; RELEASE | Geometry optimization Minimum | - | def2-TZVPP | -496.45152196; Eh | ||||
31-Mar-2023 | SalicyclicAcid_0b | Ieritano, Christian; Haack, Alexander | Orca; 5.0.3; RELEASE | Geometry optimization Minimum | - | def2-TZVPP | -496.44372848; Eh | ||||
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 | SalicyclicAcid_0c | Ieritano, Christian; Haack, Alexander | Orca; 5.0.3; RELEASE | Geometry optimization Minimum | - | def2-TZVPP | -496.43654037; 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_0c | Ieritano, Christian; Haack, Alexander | Orca; 5.0.3; RELEASE | Geometry optimization Minimum | - | def2-TZVPP | -1359.95590743; Eh | ||||
31-Mar-2023 | Butocarboxim_0b | Ieritano, Christian; Haack, Alexander | Orca; 5.0.3; RELEASE | Geometry optimization Minimum | - | def2-TZVPP | -933.72379518; Eh | ||||
31-Mar-2023 | Cyazofamid_0a | Ieritano, Christian; Haack, Alexander | Orca; 5.0.3; RELEASE | Geometry optimization Minimum | - | def2-TZVPP | -1731.45372631; Eh | ||||
31-Mar-2023 | Clofentezine_0b | Ieritano, Christian; Haack, Alexander | Orca; 5.0.3; RELEASE | Geometry optimization Minimum | - | def2-TZVPP | -1678.04171515; Eh |
Results 261-270 of 309 (Search time: 0.001 seconds).
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Subject
- 309 collision cross section
- 309 ion mobility
- 309 MobCal
- 309 trajectory method
Method
- 11 DFT