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| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 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 | |||
 | 30-Aug-2023 | CHOH_Cu100 | Lin, Wen-Yu | vasp; 5.3.5; 31Mar14 (build Nov 26 2017 16:10:14) complex | Single point | DFT | - | -126.41309396; eV | |||
 | 30-Aug-2023 | CHO_Cu100 | Lin, Wen-Yu | vasp; 6.1.1; 19Jun20 (build Apr 08 2021 18:37:00) complex | Single point | DFT | - | -123.45155449; eV | |||
 | 30-Aug-2023 | CH2_Cu100 | Lin, Wen-Yu | vasp; 5.3.5; 31Mar14 (build Nov 26 2017 16:10:14) complex | Single point | DFT | - | -119.38908952; eV | |||
 | 30-Aug-2023 | CO_Cu100 | Lin, Wen-Yu | vasp; 6.1.1; 19Jun20 (build Apr 08 2021 18:37:00) complex | Single point | DFT | - | -120.35139489; eV | |||
 | 30-Aug-2023 | COH_Cu100 | Lin, Wen-Yu | vasp; 5.3.5; 31Mar14 (build Nov 26 2017 16:10:14) complex | Single point | DFT | - | -122.40208386; eV | |||
 | 30-Aug-2023 | CH_Cu100 | Lin, Wen-Yu | vasp; 5.3.5; 31Mar14 (build Nov 26 2017 16:10:14) complex | Single point | DFT | - | -115.85440797; eV | |||
 | 30-Aug-2023 | C_Cu100 | Lin, Wen-Yu | vasp; 5.3.5; 31Mar14 (build Nov 26 2017 16:10:14) complex | Single point | DFT | - | -111.84747725; eV | |||
 | 31-Mar-2023 | KLVFFVHHQKLVFYR | Ieritano, Christian; Haack, Alexander | Orca; 5.0.2; RELEASE | Single point | DFT | def2-TZVPP | -6549.65293394; Eh |
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