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Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
---|---|---|---|---|---|---|---|---|---|---|---|
30-Aug-2023 | TS_CO+CHO | Lin, Wen-Yu | vasp; 6.1.1; 19Jun20 (build Apr 08 2021 18:37:00) complex | Single point | DFT | - | -139.20059398; eV | ||||
30-Aug-2023 | TS_CO+CH | Lin, Wen-Yu | vasp; 6.1.1; 19Jun20 (build Apr 08 2021 18:37:00) complex | Single point | DFT | - | -131.75957914; eV | ||||
30-Aug-2023 | TS_COOH+C | Lin, Wen-Yu | vasp; 6.1.1; 19Jun20 (build Apr 08 2021 18:37:00) complex | Single point | DFT | - | -139.16834863; eV | ||||
30-Aug-2023 | TS_CO+CO | Lin, Wen-Yu | vasp; 6.1.1; 19Jun20 (build Apr 08 2021 18:37:00) complex | Single point | DFT | - | -136.77688091; eV | ||||
30-Aug-2023 | Product_CO2+CHOH | Lin, Wen-Yu | vasp; 5.3.5; 31Mar14 (build Nov 26 2017 16:10:14) complex | Single point | DFT | - | -151.12481069; eV | ||||
30-Aug-2023 | Product_CO2+COH | Lin, Wen-Yu | vasp; 5.3.5; 31Mar14 (build Nov 26 2017 16:10:14) complex | Single point | DFT | - | -148.62097437; eV | ||||
30-Aug-2023 | Product_CO2+COOH | Lin, Wen-Yu | vasp; 6.1.1; 19Jun20 (build Apr 08 2021 18:37:00) complex | Single point | DFT | - | -155.57853812; eV | ||||
30-Aug-2023 | Product_CO2+CHO | Lin, Wen-Yu | vasp; 5.3.5; 31Mar14 (build Nov 26 2017 16:10:14) complex | Single point | DFT | - | -147.67095776; eV | ||||
30-Aug-2023 | Product_CO2+CO | Lin, Wen-Yu | vasp; 6.1.1; 19Jun20 (build Apr 08 2021 18:37:00) complex | Single point | DFT | - | -145.11462609; eV | ||||
30-Aug-2023 | Product_CO2+CH | Lin, Wen-Yu | vasp; 6.1.1; 19Jun20 (build Apr 08 2021 18:37:00) complex | Single point | DFT | - | -141.79052591; eV |
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- 63 Single point
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- 63 DFT