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Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
---|---|---|---|---|---|---|---|---|---|---|---|
18-Mar-2024 | /Au144_clusters/Reactivity_Au144 Au143Cus_SR-00_CO | Ibáñez-Alé, Enric | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Mar 02 2020 11:25:42) gamma-only | Geometry optimization | DFT | - | -1917.35662701; eV | ||||
18-Mar-2024 | /Au144_clusters/Reactivity_Au144 Au143Cus_SR-00_CO2 | Ibáñez-Alé, Enric | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Single point | DFT | - | -1923.27022727; eV | ||||
18-Mar-2024 | /Au144_clusters/Reactivity_Au144 Au143Cus_SR-00_COOH | Ibáñez-Alé, Enric | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Mar 02 2020 11:25:42) gamma-only | Geometry optimization | DFT | - | -1927.78682756; eV | ||||
18-Mar-2024 | /Au144_clusters/Reactivity_Au144 Au143Cus_SR-00_H | Ibáñez-Alé, Enric | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Mar 02 2020 11:25:42) gamma-only | Geometry optimization | DFT | - | -1905.13591134; eV | ||||
18-Mar-2024 | /Au144_clusters/Reactivity_Au144 Au143Cus_SR-00_HCO2 | Ibáñez-Alé, Enric | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Mar 02 2020 11:25:42) gamma-only | Geometry optimization | DFT | - | -1928.28797539; eV | ||||
18-Mar-2024 | /Au144_clusters/Reactivity_Au144 Au143Cus_SR-00_OCO | Ibáñez-Alé, Enric | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Mar 02 2020 11:25:42) gamma-only | Single point | DFT | - | -1923.21262139; eV | ||||
18-Mar-2024 | /Au144_clusters/Reactivity_Au144 Au143Cus_SR-SR_CO | Ibáñez-Alé, Enric | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Mar 02 2020 11:25:42) gamma-only | Geometry optimization | DFT | - | -1941.70425900; eV | ||||
18-Mar-2024 | /Au144_clusters/Reactivity_Au144 Au143Cus_SR-SR_CO2 | Ibáñez-Alé, Enric | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Single point | DFT | - | -1948.16137397; eV | ||||
18-Mar-2024 | /Au144_clusters/Reactivity_Au144 Au143Cus_SR-SR_COOH | Ibáñez-Alé, Enric | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Mar 02 2020 11:25:42) gamma-only | Geometry optimization | DFT | - | -1952.14935146; eV | ||||
18-Mar-2024 | /Au144_clusters/Reactivity_Au144 Au143Cus_SR-SR_H | Ibáñez-Alé, Enric | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Mar 02 2020 11:25:42) gamma-only | Single point | DFT | - | -1928.56679332; eV | ||||
18-Mar-2024 | /Au144_clusters/Reactivity_Au144 Au144_00-00_CO | Ibáñez-Alé, Enric | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Mar 02 2020 11:25:42) gamma-only | Geometry optimization | DFT | - | -1891.34535769; eV | ||||
18-Mar-2024 | /Au144_clusters/Reactivity_Au144 Au144_00-00_CO2 | Ibáñez-Alé, Enric | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Single point | DFT | - | -1897.36859270; eV | ||||
18-Mar-2024 | /Au144_clusters/Reactivity_Au144 Au144_00-00_COOH | Ibáñez-Alé, Enric | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Mar 02 2020 11:25:42) gamma-only | Geometry optimization | DFT | - | -1901.98181416; eV | ||||
18-Mar-2024 | /Au144_clusters/Reactivity_Au144 Au144_00-00_H | Ibáñez-Alé, Enric | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Mar 02 2020 11:25:42) gamma-only | Geometry optimization | DFT | - | -1879.35694264; eV | ||||
18-Mar-2024 | /Au144_clusters/Reactivity_Au144 Au144_00-00_HCO2 | Ibáñez-Alé, Enric | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Mar 02 2020 11:25:42) gamma-only | Geometry optimization | DFT | - | -1902.60263434; eV | ||||
18-Mar-2024 | /Au144_clusters/Reactivity_Au144 Au144_00-00_OCO | Ibáñez-Alé, Enric | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Mar 02 2020 11:25:42) gamma-only | Single point | DFT | - | -1897.54254073; eV | ||||
18-Mar-2024 | /Au144_clusters/Reactivity_Au144 Au144_SH-SH_CO | Ibáñez-Alé, Enric | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Mar 02 2020 11:25:42) gamma-only | Single point | DFT | - | -1907.17476568; eV | ||||
18-Mar-2024 | /Au144_clusters/Reactivity_Au144 Au144_SH-SH_CO2 | Ibáñez-Alé, Enric | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Single point | DFT | - | -1914.52964892; eV | ||||
18-Mar-2024 | /Au144_clusters/Reactivity_Au144 Au144_SH-SH_COOH | Ibáñez-Alé, Enric | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Mar 02 2020 11:25:42) gamma-only | Geometry optimization | DFT | - | -1918.72565778; eV | ||||
18-Mar-2024 | /Au144_clusters/Reactivity_Au144 Au144_SH-SH_H | Ibáñez-Alé, Enric | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Mar 02 2020 11:25:42) gamma-only | Geometry optimization | DFT | - | -1895.70003056; eV |