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Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
---|---|---|---|---|---|---|---|---|---|---|---|
22-Jun-2018 | /13Proanediol_2Propenol 2propenol_a | Rellán, Marcos | vasp; 5.3.3; 18Dez12 (build Mar 2 2016 16:13:58) complex | Geometry optimization | PBE+U | - | -1147.12812871; eV | ||||
22-Jun-2018 | /13Proanediol_2Propenol 13propanediol | Rellán, Marcos | vasp; 5.3.3; 18Dez12 (build Mar 2 2016 16:13:58) complex | Geometry optimization | PBE+U | - | -1147.45050367; eV | ||||
22-Jun-2018 | /Acrolein_1Propenol 1propenolH | Rellán, Marcos | vasp; 5.3.3; 18Dez12 (build Mar 2 2016 16:13:58) complex | Geometry optimization | PBE+U | - | -1132.98322866; eV | ||||
22-Jun-2018 | /Acrolein_1Propenol 1propenol | Rellán, Marcos | vasp; 5.3.3; 18Dez12 (build Mar 2 2016 16:13:58) complex | Geometry optimization | PBE+U | - | -1132.82329330; eV | ||||
22-Jun-2018 | /HP_13Propanediol 13propanediol | Rellán, Marcos | vasp; 5.3.3; 18Dez12 (build Mar 2 2016 16:13:58) complex | Geometry optimization | PBE+U | - | -1147.45050367; eV | ||||
22-Jun-2018 | /Acrolein_1Propenol Acrolein | Rellán, Marcos | vasp; 5.3.3; 18Dez12 (build Mar 2 2016 16:13:58) complex | Geometry optimization | PBE+U | - | -1132.32725131; eV | ||||
22-Jun-2018 | /HP_13Propanediol 13propanediolH | Rellán, Marcos | vasp; 5.3.3; 18Dez12 (build Mar 2 2016 16:13:58) complex | Geometry optimization | PBE+U | - | -1147.78682405; eV | ||||
22-Jun-2018 | /HP_13Propanediol HP | Rellán, Marcos | vasp; 5.3.3; 18Dez12 (build Mar 2 2016 16:13:58) complex | Geometry optimization | PBE+U | - | -1147.66429154; eV | ||||
22-Jun-2018 | /Gly_13Enol 13enol_a | Rellán, Marcos | vasp; 5.3.3; 18Dez12 (build Mar 2 2016 16:13:58) complex | Geometry optimization | PBE+U | - | -1153.96732633; eV | ||||
22-Jun-2018 | /Gly_13Enol GlyH_b | Rellán, Marcos | vasp; 5.3.3; 18Dez12 (build Mar 2 2016 16:13:58) complex | Geometry optimization | PBE+U | - | -1154.71454144; eV |
Results 11-20 of 110 (Search time: 0.001 seconds).