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Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
---|---|---|---|---|---|---|---|---|---|---|---|
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 | LPAGMSAKMLGGVFKID | Ieritano, Christian; Haack, Alexander | Orca; 5.0.2; RELEASE | Single point | DFT | def2-TZVPP | -6471.93286776; Eh | ||||
31-Mar-2023 | TKRKFGLMKKAYELSVLCDCEI | Ieritano, Christian; Haack, Alexander | Orca; 5.0.2; RELEASE | Single point | DFT | def2-TZVPP | -9655.18611606; Eh | ||||
31-Mar-2023 | CLFVFNWPDGGSITNKFG | Ieritano, Christian; Haack, Alexander | Orca; 5.0.2; RELEASE | Single point | DFT | def2-TZVPP | -7149.46784353; Eh | ||||
31-Mar-2023 | SFYVYSRVKN | Ieritano, Christian; Haack, Alexander | Orca; 5.0.2; RELEASE | Single point | DFT | def2-TZVPP | -4329.06895392; 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 | FWGQNGRNLSGIL | Ieritano, Christian; Haack, Alexander | Orca; 5.0.2; RELEASE | Single point | DFT | def2-TZVPP | -5027.86168426; Eh | ||||
31-Mar-2023 | DVGSYTKAPDF | Ieritano, Christian; Haack, Alexander | Orca; 5.0.2; RELEASE | Single point | DFT | def2-TZVPP | -4194.07471446; Eh | ||||
31-Mar-2023 | Triticonazole_0d | Ieritano, Christian; Haack, Alexander | Orca; 5.0.3; RELEASE | Geometry optimization Minimum | - | def2-TZVPP | -1359.97466331; Eh |
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