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Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
---|---|---|---|---|---|---|---|---|---|---|---|
18-Jun-2018 | H2O-MoO3-x | Rellán, Marcos; Rellán, Marcos | vasp; 5.3.3; 18Dez12 (build Apr 2 2013 15:16:02) gamma-only | Geometry optimization | PBE | - | -1212.91939578; eV | ||||
22-Jun-2018 | /molecules 13_Propanediol | Rellán, Marcos | vasp; 5.3.3; 18Dez12 (build Jan 17 2013 15:17:09) complex | Geometry optimization | PBE | - | -70.05774833; eV | ||||
22-Jun-2018 | /molecules propen_2_ol | Rellán, Marcos | vasp; 5.3.3; 18Dez12 (build Apr 2 2013 15:16:02) gamma-only | Geometry optimization | PBE | - | -55.54238333; eV | ||||
22-Jun-2018 | /molecules ethanol | Rellán, Marcos | vasp; 5.3.3; 18Dez12 (build Apr 2 2013 15:16:02) gamma-only | Geometry optimization | PBE | - | -46.96693650; eV | ||||
22-Jun-2018 | /molecules H2O | Rellán, Marcos | vasp; 5.3.3; 18Dez12 (build Jan 17 2013 15:17:09) complex | Geometry optimization | PBE | - | -14.21918164; eV | ||||
22-Jun-2018 | /molecules acetol | Rellán, Marcos | vasp; 5.3.3; 18Dez12 (build Jan 17 2013 15:17:09) complex | Geometry optimization | PBE | - | -62.54915524; eV | ||||
22-Jun-2018 | /molecules formaldehyde | Rellán, Marcos | vasp; 5.3.3; 18Dez12 (build Apr 2 2013 15:16:02) gamma-only | Geometry optimization | PBE | - | -22.13805845; eV | ||||
22-Jun-2018 | /molecules hydroxypropanal | Rellán, Marcos | vasp; 5.3.3; 18Dez12 (build Apr 2 2013 15:16:02) gamma-only | Geometry optimization | PBE | - | -62.08690912; eV | ||||
22-Jun-2018 | /molecules acetaldehyde | Rellán, Marcos | vasp; 5.3.3; 18Dez12 (build Apr 2 2013 15:16:02) gamma-only | Geometry optimization | PBE | - | -39.15772773; eV | ||||
22-Jun-2018 | /molecules 1_propanol | Rellán, Marcos | vasp; 5.3.3; 18Dez12 (build Apr 2 2013 15:16:02) gamma-only | Geometry optimization | PBE | - | -63.55931049; eV |
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