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| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 31-Mar-2023 | KRIVQRIKDFLR | Ieritano, Christian; Haack, Alexander | Orca; 5.0.2; RELEASE | Single point | DFT | def2-TZVPP | -5303.61745072; Eh | |||
 | 30-Aug-2023 | TS_CO2+CHOH | Lin, Wen-Yu | vasp; 6.1.1; 19Jun20 (build Apr 08 2021 18:37:00) complex | Single point | DFT | - | -151.17924330; eV | |||
 | 30-Aug-2023 | TS_CO2+COOH | Lin, Wen-Yu | vasp; 6.1.1; 19Jun20 (build Apr 08 2021 18:37:00) complex | Single point | DFT | - | -154.64246641; eV | |||
 | 30-Aug-2023 | TS_CO2+CHO | Lin, Wen-Yu | vasp; 6.1.1; 19Jun20 (build Apr 08 2021 18:37:00) complex | Single point | DFT | - | -147.57512669; eV | |||
 | 30-Aug-2023 | TS_CO2+COH | Lin, Wen-Yu | vasp; 6.1.1; 19Jun20 (build Apr 08 2021 18:37:00) complex | Single point | DFT | - | -146.39709008; eV | |||
 | 30-Aug-2023 | TS_CO2+CH | Lin, Wen-Yu | vasp; 6.1.1; 19Jun20 (build Apr 08 2021 18:37:00) complex | Single point | DFT | - | -139.67084025; eV | |||
 | 30-Aug-2023 | TS_CO2+CO | Lin, Wen-Yu | vasp; 6.1.1; 19Jun20 (build Apr 08 2021 18:37:00) complex | Single point | DFT | - | -144.58197761; eV | |||
 | 30-Aug-2023 | TS_CO2+C | Lin, Wen-Yu | vasp; 6.1.1; 19Jun20 (build Apr 08 2021 18:37:00) complex | Single point | DFT | - | -135.55481643; eV | |||
 | 30-Aug-2023 | CH3_Cu100 | Lin, Wen-Yu | vasp; 6.1.1; 19Jun20 (build Apr 08 2021 18:37:00) complex | Single point | DFT | - | -123.34841809; eV | |||
 | 31-Mar-2023 | IPAIAGAIGGLIRK | Ieritano, Christian; Haack, Alexander | Orca; 5.0.2; RELEASE | Single point | DFT | def2-TZVPP | -4547.64767801; Eh |
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