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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_selective_dissociation TS_dissociation_110 | Rellán, Marcos | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex | Improved Dimer Method | DFT | - | -797.33200592; eV | |||
 | 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 | |||
 | 17-Apr-2019 | /Methoxycarbonylation_of_TDA_to_MC2 TS_TDA_100 | Rellán, Marcos | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Mar 19 2018 16:46:10) complex | Improved Dimer Method | DFT | - | -1656.22837727; eV | |||
 | 17-Apr-2019 | /Methoxycarbonylation_of_TDA_to_MC2 TS_TDA_111 | Rellán, Marcos | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex | Improved Dimer Method | DFT | - | -1292.75954584; eV | |||
 | 17-Apr-2019 | /Methoxycarbonylation_of_TDA_to_MC2 TS_TDA_110 | Rellán, Marcos | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex | Improved Dimer Method | DFT | - | -1208.16560977; eV | |||
 | 17-Apr-2019 | /Methoxycarbonylation_of_TDA_to_MC2 TSmethox_110 | Rellán, Marcos | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex | Improved Dimer Method | DFT | - | -1247.89104093; eV | |||
 | 17-Apr-2019 | /Methoxycarbonylation_of_TDA_to_MC2 TSmethox_100 | Rellán, Marcos | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex | Improved Dimer Method | DFT | - | -1695.60216475; 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 |
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