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Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
---|---|---|---|---|---|---|---|---|---|---|---|
22-Jun-2018 | /molecules 2_propanol | Rellán, Marcos | vasp; 5.3.3; 18Dez12 (build Apr 2 2013 15:16:02) gamma-only | Geometry optimization | PBE | - | -63.72471275; eV | ||||
22-Jun-2018 | /molecules acrolein | Rellán, Marcos | vasp; 5.3.3; 18Dez12 (build Apr 2 2013 15:16:02) gamma-only | Geometry optimization | PBE | - | -47.32267214; eV | ||||
22-Jun-2018 | /molecules propylene_glycol | Rellán, Marcos | vasp; 5.3.3; 18Dez12 (build Apr 2 2013 15:16:02) gamma-only | Geometry optimization | PBE | - | -70.18202156; eV | ||||
22-Jun-2018 | /molecules hydroxyacetaldehyde | Rellán, Marcos | vasp; 5.3.3; 18Dez12 (build Apr 2 2013 15:16:02) gamma-only | Geometry optimization | PBE | - | -45.59093113; eV | ||||
22-Jun-2018 | /molecules propanone | Rellán, Marcos | vasp; 5.3.3; 18Dez12 (build Apr 2 2013 15:16:02) gamma-only | Geometry optimization | PBE | - | -56.07257425; eV | ||||
22-Jun-2018 | /molecules H2 | Rellán, Marcos | vasp; 5.3.3; 18Dez12 (build Jan 17 2013 15:17:09) complex | Geometry optimization | PBE | - | -6.76671521; eV | ||||
22-Jun-2018 | /molecules propanal | Rellán, Marcos | vasp; 5.3.3; 18Dez12 (build Apr 2 2013 15:16:02) gamma-only | Geometry optimization | PBE | - | -55.77095647; eV | ||||
22-Jun-2018 | /molecules propylene | Rellán, Marcos | vasp; 5.3.3; 18Dez12 (build Jan 17 2013 15:17:09) complex | Geometry optimization | PBE | - | -48.75270504; eV | ||||
22-Jun-2018 | /molecules 13_Enol_E | Rellán, Marcos | vasp; 5.3.3; 18Dez12 (build Apr 2 2013 15:16:02) gamma-only | Geometry optimization | PBE | - | -61.93315424; eV | ||||
22-Jun-2018 | /molecules 1_Propenol_E | Rellán, Marcos | vasp; 5.3.3; 18Dez12 (build Apr 2 2013 15:16:02) gamma-only | Geometry optimization | PBE | - | -55.41916993; eV |
Results 11-20 of 26 (Search time: 0.001 seconds).