Browsing by Subject Global optimization
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Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
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12-Oct-2022 | pt3o6_unsupported_PW91 | Bruix, Albert | vasp; 5.4.1; 24Jun15 (build Jul 24 2015 13:42:16) gamma-only | Geometry optimization | DFT | - | -45.41246645; eV | ||||
12-Oct-2022 | pt6o0_supported_HSE06 | Bruix, Albert | vasp; 5.4.1; 24Jun15 (build Jul 24 2015 13:42:16) gamma-only | Geometry optimization | DFT | - | -1160.43908509; eV | ||||
12-Oct-2022 | pt6o0_supported_PW91 | Bruix, Albert | vasp; 5.4.1; 24Jun15 (build Jul 24 2015 13:42:16) gamma-only | Geometry optimization | DFT | - | -808.08950880; eV | ||||
12-Oct-2022 | pt6o0_unsupported_PW91 | Bruix, Albert | vasp; 5.4.1; 24Jun15 (build Jul 24 2015 13:42:16) gamma-only | Geometry optimization | DFT | - | -21.94000032; eV | ||||
12-Oct-2022 | pt6o10_supported_HSE06 | Bruix, Albert | vasp; 5.4.1; 24Jun15 (build Jul 24 2015 13:42:16) gamma-only | Geometry optimization | DFT | - | -1255.64299563; eV | ||||
12-Oct-2022 | pt6o10_supported_PW91 | Bruix, Albert | vasp; 5.4.1; 24Jun15 (build Jul 24 2015 13:42:16) gamma-only | Geometry optimization | DFT | - | -869.26356145; eV | ||||
12-Oct-2022 | pt6o10_unsupported_PW91 | Bruix, Albert | vasp; 5.4.1; 24Jun15 (build Jul 24 2015 13:42:16) gamma-only | Geometry optimization | DFT | - | -84.06070455; eV | ||||
12-Oct-2022 | pt6o11_supported_HSE06 | Bruix, Albert | vasp; 5.4.1; 24Jun15 (build Jul 24 2015 13:42:16) gamma-only | Geometry optimization | DFT | - | -1263.78051385; eV | ||||
12-Oct-2022 | pt6o11_supported_PW91 | Bruix, Albert | vasp; 5.4.1; 24Jun15 (build Jul 24 2015 13:42:16) gamma-only | Geometry optimization | DFT | - | -874.24630665; eV | ||||
12-Oct-2022 | pt6o11_unsupported_PW91 | Bruix, Albert | vasp; 5.4.1; 24Jun15 (build Jul 24 2015 13:42:16) gamma-only | Geometry optimization | DFT | - | -88.66521482; eV | ||||
12-Oct-2022 | pt6o12_supported_HSE06 | Bruix, Albert | vasp; 5.4.1; 24Jun15 (build Jul 24 2015 13:42:16) gamma-only | Geometry optimization | DFT | - | -1270.96740204; eV | ||||
12-Oct-2022 | pt6o12_supported_PW91 | Bruix, Albert | vasp; 5.4.1; 24Jun15 (build Jul 24 2015 13:42:16) gamma-only | Geometry optimization | DFT | - | -878.00921560; eV | ||||
12-Oct-2022 | pt6o12_unsupported_PW91 | Bruix, Albert | vasp; 5.4.1; 24Jun15 (build Jul 24 2015 13:42:16) gamma-only | Geometry optimization | DFT | - | -95.47086825; eV | ||||
12-Oct-2022 | pt6o1_supported_HSE06 | Bruix, Albert | vasp; 5.4.1; 24Jun15 (build Jul 24 2015 13:42:16) gamma-only | Geometry optimization | DFT | - | -1170.37757819; eV | ||||
12-Oct-2022 | pt6o1_supported_PW91 | Bruix, Albert | vasp; 5.4.1; 24Jun15 (build Jul 24 2015 13:42:16) gamma-only | Geometry optimization | DFT | - | -814.59859101; eV | ||||
12-Oct-2022 | pt6o1_unsupported_PW91 | Bruix, Albert | vasp; 5.4.1; 24Jun15 (build Jul 24 2015 13:42:16) gamma-only | Geometry optimization | DFT | - | -29.18441567; eV | ||||
12-Oct-2022 | pt6o2_supported_HSE06 | Bruix, Albert | vasp; 5.4.1; 24Jun15 (build Jul 24 2015 13:42:16) gamma-only | Geometry optimization | DFT | - | -1180.76615707; eV | ||||
12-Oct-2022 | pt6o2_supported_PW91 | Bruix, Albert | vasp; 5.4.1; 24Jun15 (build Jul 24 2015 13:42:16) gamma-only | Geometry optimization | DFT | - | -821.85466549; eV | ||||
12-Oct-2022 | pt6o2_unsupported_PW91 | Bruix, Albert | vasp; 5.4.1; 24Jun15 (build Jul 24 2015 13:42:16) gamma-only | Geometry optimization | DFT | - | -36.45206515; eV | ||||
12-Oct-2022 | pt6o3_supported_HSE06 | Bruix, Albert | vasp; 5.4.1; 24Jun15 (build Jul 24 2015 13:42:16) gamma-only | Geometry optimization | DFT | - | -1190.68538840; eV |