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| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 17-Apr-2019 | /DMC_unselective_dissociation TS_dissociation_CH3_111 | Rellán, Marcos | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex | Improved Dimer Method | DFT | - | -1243.54449495; eV | |||
 | 17-Apr-2019 | /DMC_unselective_dissociation TS_dissociation_CH3_110 | Rellán, Marcos | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex | Improved Dimer Method | DFT | - | -796.12637180; eV | |||
 | 17-Apr-2019 | /Methoxycarbonylation_of_TDA_to_MC2 TSmethox_111 | Rellán, Marcos | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex | Improved Dimer Method | DFT | - | -1331.77742837; eV | |||
 | 10-Jul-2017 | Dawson-TS_diss | Rellán, Marcos | vasp; 5.3.3; 18Dez12 (build Apr 2 2013 15:16:02) gamma-only | Improved Dimer Method | - | - | -773.12346280; eV | |||
 | 10-Jul-2017 | Keggin-TS_diss | Rellán, Marcos | vasp; 5.3.5; 31Mar14 (build May 07 2014 17:30:20) gamma-only | Improved Dimer Method | - | - | -545.51706252; eV | |||
 | 17-Apr-2019 | /Methylation_of_TDA_to_MeTDA2 TSmethyl_110 | Rellán, Marcos | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex | Improved Dimer Method | DFT | - | -1611.25672727; eV | |||
 | 17-Apr-2019 | /Methylation_of_MeTDA2_to_MeTDA5 TSmethyl_111 | Rellán, Marcos | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex | Improved Dimer Method | DFT | - | -1347.45666029; eV | |||
 | 17-Apr-2019 | /Methylation_of_MC2_to_MeMC4 TSmethyl_111 | Rellán, Marcos | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex | Improved Dimer Method | DFT | - | -1370.74147582; eV | |||
 | 17-Apr-2019 | /Methylation_of_TDA_to_MeTDA2 TSmethyl_100 | Rellán, Marcos | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex | Improved Dimer Method | DFT | - | -1695.03793742; eV | |||
 | 17-Apr-2019 | /Methylation_of_MeTDA2_to_MeTDA5 TSmethyl_110 | Rellán, Marcos | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex | Improved Dimer Method | DFT | - | -1627.64088362; eV |
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