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| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 17-Apr-2019 | /Methylation_of_MC2_to_MeMC4 TSdiss_MC2_100 | Rellán, Marcos | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex | Improved Dimer Method | DFT | - | -1695.60474811; eV | |||
 | 17-Apr-2019 | /PU1_formation TS_MC2_diss_110 | Rellán, Marcos | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex | Improved Dimer Method | DFT | - | -1611.97648112; eV | |||
 | 17-Apr-2019 | /PU1_formation TS_MC2_diss_111 | Rellán, Marcos | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex | Improved Dimer Method | DFT | - | -1332.45055783; eV | |||
 | 17-Apr-2019 | /PU1_formation TS_MC2_diss_100 | Rellán, Marcos | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex | Improved Dimer Method | DFT | - | -1695.93799195; eV | |||
 | 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 | |||
 | 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 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 |
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