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Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
---|---|---|---|---|---|---|---|---|---|---|---|
31-Mar-2023 | Pirimicarb_0b | Ieritano, Christian; Haack, Alexander | Orca; 5.0.3; RELEASE | Geometry optimization Minimum | - | def2-TZVPP | -799.96740798; Eh | ||||
31-Mar-2023 | Pirimicarb_0c | Ieritano, Christian; Haack, Alexander | Orca; 5.0.3; RELEASE | Geometry optimization Minimum | - | def2-TZVPP | -799.97141530; Eh | ||||
31-Mar-2023 | Pirimicarb_0d | Ieritano, Christian; Haack, Alexander | Orca; 5.0.3; RELEASE | Geometry optimization Minimum | - | def2-TZVPP | -799.97299833; Eh | ||||
31-Mar-2023 | Proline_0b | Ieritano, Christian; Haack, Alexander | Orca; 5.0.3; RELEASE | Geometry optimization Minimum | - | def2-TZVPP | -401.57904239; Eh | ||||
31-Mar-2023 | Proline_0c | Ieritano, Christian; Haack, Alexander | Orca; 5.0.3; RELEASE | Geometry optimization Minimum | - | def2-TZVPP | -401.58272585; Eh | ||||
31-Mar-2023 | Proline_0a | Ieritano, Christian; Haack, Alexander | Orca; 5.0.3; RELEASE | Geometry optimization Minimum | - | def2-TZVPP | -401.59123112; Eh | ||||
31-Mar-2023 | Promecarb_0a | Ieritano, Christian; Haack, Alexander | Orca; 5.0.3; RELEASE | Geometry optimization Minimum | - | def2-TZVPP | -673.17280671; Eh | ||||
31-Mar-2023 | Promecarb_0b | Ieritano, Christian; Haack, Alexander | Orca; 5.0.3; RELEASE | Geometry optimization Minimum | - | def2-TZVPP | -673.17271322; Eh | ||||
31-Mar-2023 | Promecarb_0c | Ieritano, Christian; Haack, Alexander | Orca; 5.0.3; RELEASE | Geometry optimization Minimum | - | def2-TZVPP | -673.17272577; Eh | ||||
31-Mar-2023 | Pyracarbolid_0a | Ieritano, Christian; Haack, Alexander | Orca; 5.0.3; RELEASE | Geometry optimization Minimum | - | def2-TZVPP | -710.05919871; Eh |
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