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Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
---|---|---|---|---|---|---|---|---|---|---|---|
![]() | 17-Apr-2019 | /PU1_formation TSurea_110 | Rellán, Marcos | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex | Improved Dimer Method | DFT | - | -1698.95851082; eV | |||
![]() | 17-Apr-2019 | /PU1_formation TSurea_100 | Rellán, Marcos | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex | Improved Dimer Method | DFT | - | -1782.31570343; eV | |||
![]() | 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 | |||
![]() | 18-Sep-2019 | /F2F_20th-September-2019_ETH/Ureas TS2_1 | Rellán, Marcos | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:55:02) gamma-only | Improved Dimer Method | DFT | - | -1332.43311677; eV | |||
![]() | 18-Sep-2019 | /F2F_20th-September-2019_ETH//F2F_20th-September-2019_ETH Au_CeO2 TS_MC2_form_Au100CeO2 | Rellán, Marcos | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:31:20) gamma-only | Improved Dimer Method | DFT | - | -1598.24438467; eV | |||
![]() | 18-Sep-2019 | /F2F_20th-September-2019_ETH//F2F_20th-September-2019_ETH Au_CeO2 TS_DMC_diss_Au111CeO2 | Rellán, Marcos | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:31:20) gamma-only | Improved Dimer Method | DFT | - | -1511.01172728; eV | |||
![]() | 18-Sep-2019 | /F2F_20th-September-2019_ETH/Ureas TS2_methoxycarb_3 | Rellán, Marcos | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:31:20) gamma-only | Improved Dimer Method | DFT | - | -2046.34047894; eV | |||
![]() | 18-Sep-2019 | /F2F_20th-September-2019_ETH/Ureas TS1_diss_3 | Rellán, Marcos | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Mar 19 2018 16:51:08) gamma-only | Improved Dimer Method | DFT | - | -2007.15080640; eV | |||
![]() | 18-Sep-2019 | /F2F_20th-September-2019_ETH/Ureas TS2_methylation_3 | Rellán, Marcos | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:31:20) gamma-only | Improved Dimer Method | DFT | - | -2045.61923029; eV |
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