Browsing by Author Mates Torres, Eric
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| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 26-Sep-2023 | (1,2,0)_1 | Mates Torres, Eric | vasp; 6.3.0; 20Jan22 (build Feb 3 2022 13:49:53) gamma-only | N/A | DFT | - | -563.29267728; eV | |||
 | 26-Sep-2023 | (1,2,3)_1 | Mates Torres, Eric | vasp; 6.3.0; 20Jan22 (build Feb 3 2022 13:49:53) gamma-only | N/A | DFT | - | -946.86425102; eV | |||
 | 26-Sep-2023 | (1,2,3)_2 | Mates Torres, Eric | vasp; 6.3.0; 20Jan22 (build Feb 3 2022 13:49:53) gamma-only | N/A | DFT | - | -940.26806206; eV | |||
 | 26-Sep-2023 | (1,3,0)_1 | Mates Torres, Eric | vasp; 6.3.0; 20Jan22 (build Feb 3 2022 13:49:53) gamma-only | N/A | DFT | - | -948.49174729; eV | |||
 | 21-Oct-2021 | 11r | Mates Torres, Eric | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Mar 18 2020 15:29:06) complex | Geometry optimization | DFT | - | -159.12047117; eV | |||
 | 21-Oct-2021 | 11rd | Mates Torres, Eric | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Mar 18 2020 15:29:06) complex | Geometry optimization | DFT | - | -159.11687400; eV | |||
 | 21-Oct-2021 | 11rd_t | Mates Torres, Eric | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Mar 18 2020 15:29:06) complex | Geometry optimization | DFT | - | -159.21255834; eV | |||
 | 21-Oct-2021 | 12r | Mates Torres, Eric | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Mar 18 2020 15:29:06) complex | Geometry optimization | DFT | - | -159.20486145; eV | |||
 | 10-Sep-2019 | 1_ads-b-1 | Mates Torres, Eric | vasp; 5.4.1; 24Jun15 (build Jun 30 2015 22:17:36) complex | Geometry optimization | DFT | - | -291.47929367; eV | |||
 | 10-Sep-2019 | 1_ads-b-2 | Mates Torres, Eric | vasp; 5.4.1; 24Jun15 (build Jun 13 2018 12:02:29) complex | Geometry optimization | DFT | - | -291.40395596; eV | |||
 | 10-Sep-2019 | 1_ads-b-3 | Mates Torres, Eric | vasp; 5.4.1; 24Jun15 (build Jun 30 2015 22:17:36) complex | Geometry optimization | DFT | - | -291.38489131; eV | |||
 | 10-Sep-2019 | 1_ads-b-4 | Mates Torres, Eric | vasp; 5.4.1; 24Jun15 (build Jun 13 2018 12:02:29) complex | Geometry optimization | DFT | - | -291.52538447; eV | |||
 | 10-Sep-2019 | 1_ads-b-5 | Mates Torres, Eric | vasp; 5.4.1; 24Jun15 (build Jun 30 2015 22:17:36) complex | Geometry optimization | DFT | - | -291.56847960; eV | |||
 | 10-Sep-2019 | 1_ads-b-6 | Mates Torres, Eric | vasp; 5.4.1; 24Jun15 (build Jun 13 2018 12:02:29) complex | Geometry optimization | DFT | - | -291.31363837; eV | |||
 | 10-Sep-2019 | 1_ads-b-7 | Mates Torres, Eric | vasp; 5.4.1; 24Jun15 (build Jun 13 2018 12:02:29) complex | Geometry optimization | DFT | - | -291.28341439; eV | |||
 | 10-Sep-2019 | 1_ads-m-1 | Mates Torres, Eric | vasp; 5.4.1; 24Jun15 (build Jun 30 2015 22:17:36) complex | Geometry optimization | DFT | - | -290.53031071; eV | |||
 | 10-Sep-2019 | 1_ads-m-2 | Mates Torres, Eric | vasp; 5.4.1; 24Jun15 (build Jun 13 2018 12:02:29) complex | Geometry optimization | DFT | - | -290.47293687; eV | |||
 | 10-Sep-2019 | 1_ads-m-3 | Mates Torres, Eric | vasp; 5.4.1; 24Jun15 (build Jun 30 2015 22:17:36) complex | Geometry optimization | DFT | - | -290.68099774; eV | |||
 | 10-Sep-2019 | 1_ads-t-1 | Mates Torres, Eric | vasp; 5.4.1; 24Jun15 (build Jun 13 2018 12:02:29) complex | Geometry optimization | DFT | - | -291.47581009; eV | |||
 | 10-Sep-2019 | 1_ads-t-2 | Mates Torres, Eric | vasp; 5.4.1; 24Jun15 (build Jun 13 2018 12:02:29) complex | Geometry optimization | DFT | - | -291.75002067; eV |