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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_Propen_2_ol P2ol_a | Rellán, Marcos | vasp; 5.3.3; 18Dez12 (build Mar 2 2016 16:13:58) complex | Geometry optimization | PBE+U | - | -1147.40606173; eV | ||||
22-Jun-2018 | /PG_Propen_2_ol PGH | Rellán, Marcos | vasp; 5.3.3; 18Dez12 (build Mar 2 2016 16:13:58) complex | Geometry optimization | PBE+U | - | -1147.83832784; eV | ||||
22-Jun-2018 | /PG_Propen_2_ol PG | Rellán, Marcos | vasp; 5.3.3; 18Dez12 (build Mar 2 2016 16:13:58) complex | Geometry optimization | PBE+U | - | -1147.54036685; eV | ||||
22-Jun-2018 | /Acrolein_2Propenol 2propenolH | Rellán, Marcos | vasp; 5.3.3; 18Dez12 (build Mar 2 2016 16:13:58) complex | Geometry optimization | PBE+U | - | -1132.64342758; eV | ||||
22-Jun-2018 | /Acrolein_2Propenol Acrolein | Rellán, Marcos | vasp; 5.3.3; 18Dez12 (build Mar 2 2016 16:13:58) complex | Geometry optimization | PBE+U | - | -1132.69760451; eV | ||||
22-Jun-2018 | /Acrolein_2Propenol 2propenol | Rellán, Marcos | vasp; 5.3.3; 18Dez12 (build Mar 2 2016 16:13:58) complex | Geometry optimization | PBE+U | - | -1132.38419771; eV | ||||
22-Jun-2018 | /Propanone_2Propanol 2propanol | Rellán, Marcos | vasp; 5.3.3; 18Dez12 (build Mar 2 2016 16:13:58) complex | Geometry optimization | PBE+U | - | -1141.22328607; eV | ||||
22-Jun-2018 | /Propanone_2Propanol Propanone | Rellán, Marcos | vasp; 5.3.3; 18Dez12 (build Mar 2 2016 16:13:58) complex | Geometry optimization | PBE+U | - | -1141.53156368; eV | ||||
22-Jun-2018 | /Propanone_2Propanol 2propanolH | Rellán, Marcos | vasp; 5.3.3; 18Dez12 (build Mar 2 2016 16:13:58) complex | Geometry optimization | PBE+U | - | -1141.60109367; eV | ||||
22-Jun-2018 | /PG_1Propenol 1propenol_a | Rellán, Marcos | vasp; 5.3.3; 18Dez12 (build Mar 2 2016 16:13:58) complex | Geometry optimization | PBE+U | - | -1147.35406138; eV |
Results 21-30 of 110 (Search time: 0.001 seconds).