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| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 3-May-2023 | Py_hess | Mulks, Florian | Orca; 5.0.3; RELEASE | Single point Minimum | DFT | - | -247.74752514; Eh | |||
 | 13-Feb-2020 | /5/B5 B5 | Korkus Hamal, Ester | vasp; 5.3.3; 18Dez12 (build Sep 16 2013 14:52:01) complex | Geometry optimization | DFT | - | -278.96504371; eV | |||
 | 13-Feb-2020 | /5/D5 D5 | Korkus Hamal, Ester | vasp; 5.3.3; 18Dez12 (build Sep 16 2013 14:52:01) complex | Geometry optimization | DFT | - | -283.13401859; eV | |||
 | 13-Feb-2020 | /5/C5 C5 | Korkus Hamal, Ester | vasp; 5.3.3; 18Dez12 (build Sep 16 2013 14:52:01) complex | Geometry optimization | DFT | - | -278.96504371; eV | |||
 | 3-May-2023 | TMSH_gas_ex34_hess | Mulks, Florian | Orca; 5.0.3; RELEASE | Single point Minimum | DFT | - | -409.24631172; Eh | |||
 | 3-May-2023 | triflate_gas_hess | Mulks, Florian | Orca; 5.0.3; RELEASE | Single point Minimum | DFT | - | -959.99081983; Eh | |||
 | 13-Feb-2020 | /2/A2 A2 | Korkus Hamal, Ester | vasp; 5.3.3; 18Dez12 (build Sep 16 2013 14:52:01) complex | Geometry optimization | DFT | - | -283.63975366; eV | |||
 | 13-Feb-2020 | /1/B B1 | Korkus Hamal, Ester | vasp; 5.3.3; 18Dez12 (build Sep 16 2013 14:52:01) complex | Geometry optimization | DFT | - | -278.79036423; eV | |||
 | 13-Feb-2020 | /1/C C1 | Korkus Hamal, Ester | vasp; 5.3.3; 18Dez12 (build Sep 16 2013 14:52:01) complex | Geometry optimization | DFT | - | -288.79096889; eV | |||
 | 13-Feb-2020 | /7/B7 B7 | Korkus Hamal, Ester | vasp; 5.3.3; 18Dez12 (build Sep 16 2013 14:52:01) complex | Geometry optimization | DFT | - | -278.29711357; eV |
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