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Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
---|---|---|---|---|---|---|---|---|---|---|---|
22-Jun-2018 | /PG_1Propenol PG | Rellán, Marcos | vasp; 5.3.3; 18Dez12 (build Mar 2 2016 16:13:58) complex | Geometry optimization | PBE+U | - | -1147.66721190; eV | ||||
22-Jun-2018 | /PG_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 | /PG_2Propenol PG | Rellán, Marcos | vasp; 5.3.3; 18Dez12 (build Mar 2 2016 16:13:58) complex | Geometry optimization | PBE+U | - | -1147.66721190; eV | ||||
22-Jun-2018 | /Acetol_PG Acetol | Rellán, Marcos | vasp; 5.3.3; 18Dez12 (build Mar 2 2016 16:13:58) complex | Geometry optimization | PBE+U | - | -1147.84526937; eV | ||||
22-Jun-2018 | /Acetol_PG PGH | Rellán, Marcos | vasp; 5.3.3; 18Dez12 (build Mar 2 2016 16:13:58) complex | Geometry optimization | PBE+U | - | -1148.16831375; eV | ||||
22-Jun-2018 | /Acetol_PG PG | Rellán, Marcos | vasp; 5.3.3; 18Dez12 (build Mar 2 2016 16:13:58) complex | Geometry optimization | PBE+U | - | -1147.66721190; eV | ||||
22-Jun-2018 | /1Propanol_Propylene 1propanolH | Rellán, Marcos | vasp; 5.3.3; 18Dez12 (build Mar 2 2016 16:13:58) complex | Geometry optimization | PBE+U | - | -1141.23267328; eV | ||||
22-Jun-2018 | /1Propanol_Propylene Propylene | Rellán, Marcos | vasp; 5.3.3; 18Dez12 (build Mar 2 2016 16:13:58) complex | Geometry optimization | PBE+U | - | -1140.39913638; eV | ||||
22-Jun-2018 | /1Propanol_Propylene 1propanol | Rellán, Marcos | vasp; 5.3.3; 18Dez12 (build Mar 2 2016 16:13:58) complex | Geometry optimization | PBE+U | - | -1140.91712331; eV | ||||
22-Jun-2018 | /13Proanediol_2Propenol 13propanediolH | Rellán, Marcos | vasp; 5.3.3; 18Dez12 (build Mar 2 2016 16:13:58) complex | Geometry optimization | PBE+U | - | -1147.78682405; eV |
Results 1-10 of 104 (Search time: 0.002 seconds).