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Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
---|---|---|---|---|---|---|---|---|---|---|---|
18-Sep-2019 | /F2F_20th-September-2019_ETH/Ureas TS1_1 | Rellán, Marcos | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Mar 19 2018 16:51:08) gamma-only | Improved Dimer Method | DFT | - | -2006.41948405; eV | ||||
1-Oct-2019 | /TS Dimer | Garcia, Sergio Pablo | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Improved Dimer Method | DFT | - | -200.48581567; 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 | ||||
23-Aug-2018 | /ni3p1_ni2p/ts_calculation ts_4_5_2 | Li, Qiang | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Improved Dimer Method | DFT | - | -675.21331732; eV | ||||
18-Sep-2019 | /F2F_20th-September-2019_ETH//F2F_20th-September-2019_ETH Au_CeO2 TS_MC2_form_Au111CeO2 | Rellán, Marcos | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:31:20) gamma-only | Improved Dimer Method | DFT | - | -1597.80502380; eV | ||||
18-Sep-2019 | /F2F_20th-September-2019_ETH/Ureas TS2_2_methoxycarbonylation | Rellán, Marcos | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:31:20) gamma-only | Improved Dimer Method | DFT | - | -2046.16659359; eV | ||||
18-Sep-2019 | /F2F_20th-September-2019_ETH/Ureas TS2_2_methylation | Rellán, Marcos | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:31:20) gamma-only | Improved Dimer Method | DFT | - | -2045.51466250; eV |
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