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Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
---|---|---|---|---|---|---|---|---|---|---|---|
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 | Mevinphos_0e | Ieritano, Christian; Haack, Alexander | Orca; 5.0.3; RELEASE | Geometry optimization Minimum | - | def2-TZVPP | -1067.82161379; Eh | ||||
31-Mar-2023 | Mevinphos_0d | Ieritano, Christian; Haack, Alexander | Orca; 5.0.3; RELEASE | Geometry optimization Minimum | - | def2-TZVPP | -1067.84385045; Eh | ||||
31-Mar-2023 | Mexacarbate_0a | Ieritano, Christian; Haack, Alexander | Orca; 5.0.3; RELEASE | Geometry optimization | - | def2-TZVPP | -728.50993510; 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_0c | Ieritano, Christian; Haack, Alexander | Orca; 5.0.3; RELEASE | Geometry optimization Minimum | - | def2-TZVPP | -496.43654037; 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 | 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 |
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