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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_propenol | Rellán, Marcos | vasp; 5.3.3; 18Dez12 (build Jan 17 2013 15:17:09) complex | Geometry optimization | PBE | - | -55.05967919; eV | ||||
22-Jun-2018 | /molecules glycerol | Rellán, Marcos | vasp; 5.3.3; 18Dez12 (build Apr 2 2013 15:16:02) gamma-only | Geometry optimization | PBE | - | -76.69116119; eV | ||||
22-Jun-2018 | /molecules 13_Enol_Z | Rellán, Marcos | vasp; 5.3.3; 18Dez12 (build Apr 2 2013 15:16:02) gamma-only | Geometry optimization | PBE | - | -61.75403170; eV | ||||
22-Jun-2018 | /molecules 12_enol | Rellán, Marcos | vasp; 5.3.3; 18Dez12 (build Apr 2 2013 15:16:02) gamma-only | Geometry optimization | PBE | - | -61.93683678; eV | ||||
22-Jun-2018 | /molecules ethylene_glycol | Rellán, Marcos | vasp; 5.3.3; 18Dez12 (build Apr 2 2013 15:16:02) gamma-only | Geometry optimization | PBE | - | -53.41637328; eV | ||||
22-Jun-2018 | /molecules 1_Propenol_Z | Rellán, Marcos | vasp; 5.3.3; 18Dez12 (build Apr 2 2013 15:16:02) gamma-only | Geometry optimization | PBE | - | -55.38922557; eV |
Results 21-26 of 26 (Search time: 0.001 seconds).