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| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 31-Mar-2023 | DVGSYTKAPDF | Ieritano, Christian; Haack, Alexander | Orca; 5.0.2; RELEASE | Single point | DFT | def2-TZVPP | -4194.07471446; Eh | |||
 | 24-Jul-2023 | Me3Si+_mecn_hess | Mulks, Florian | Orca; 5.0.3; RELEASE | Single point | DFT | - | -408.44516186; Eh | |||
 | 24-Jul-2023 | F-_gas_opt | Mulks, Florian | Orca; 5.0.3; RELEASE | Single point | DFT | - | -99.58814107; Eh | |||
 | 24-Jul-2023 | 4_deprot_DHP-pos4_mecn_hess | Mulks, Florian | Orca; 5.0.3; RELEASE | Single point | DFT | - | -1367.11062474; Eh | |||
 | 24-Jul-2023 | 4_deprot_DHP-pos3_mecn_hess | Mulks, Florian | Orca; 5.0.3; RELEASE | Single point | DFT | - | -1367.05622747; Eh | |||
 | 31-Mar-2023 | KLVFFVHHQKLVFYR | Ieritano, Christian; Haack, Alexander | Orca; 5.0.2; RELEASE | Single point | DFT | def2-TZVPP | -6549.65293394; Eh | |||
 | 31-Mar-2023 | KRIVQRIKDFLR | Ieritano, Christian; Haack, Alexander | Orca; 5.0.2; RELEASE | Single point | DFT | def2-TZVPP | -5303.61745072; Eh | |||
 | 31-Mar-2023 | IPAIAGAIGGLIRK | Ieritano, Christian; Haack, Alexander | Orca; 5.0.2; RELEASE | Single point | DFT | def2-TZVPP | -4547.64767801; Eh | |||
 | 24-Jul-2023 | 4_deprot_Me_mecn_hess | Mulks, Florian | Orca; 5.0.3; RELEASE | Single point | DFT | - | -1367.05241993; Eh | |||
 | 31-Mar-2023 | LPAGMSAKMLGGVFKID | Ieritano, Christian; Haack, Alexander | Orca; 5.0.2; RELEASE | Single point | DFT | def2-TZVPP | -6471.93286776; Eh |
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