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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_2Propenol TS_PGb_2Propenol | Rellán, Marcos | vasp; 5.3.3; 18Dez12 (build Mar 2 2016 16:13:58) complex | Improved Dimer Method | PBE+U | - | -1146.03510668; eV | ||||
22-Jun-2018 | /PG_1Propenol TS_PGb_1Propenol | Rellán, Marcos | vasp; 5.3.3; 18Dez12 (build Mar 2 2016 16:13:58) complex | Improved Dimer Method | PBE+U | - | -1146.16769099; eV | ||||
22-Jun-2018 | /HP_13Propanediol TS_HP2OH_13propanediol | Rellán, Marcos | vasp; 5.3.3; 18Dez12 (build Jan 17 2013 15:17:09) complex | Improved Dimer Method | PBE+U | - | -1146.08632989; eV | ||||
22-Jun-2018 | /Propanone_2Propanol TS_Propanone_2propanol | Rellán, Marcos | vasp; 5.3.3; 18Dez12 (build Mar 2 2016 16:13:58) complex | Improved Dimer Method | PBE+U | - | -1139.95583936; eV | ||||
22-Jun-2018 | /13Proanediol_2Propenol TS_13Propanediol_2Propenol | Rellán, Marcos | vasp; 5.3.3; 18Dez12 (build Mar 2 2016 16:13:58) complex | Improved Dimer Method | PBE+U | - | -1145.86308368; eV | ||||
22-Jun-2018 | /Acetol_PG TS_Acet2OH_PG | Rellán, Marcos | vasp; 5.3.3; 18Dez12 (build Jan 17 2013 15:17:09) complex | Improved Dimer Method | PBE+U | - | -1146.28320506; eV |
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