Search
Add filters:
Use filters to refine the search results.
Item hits:
| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 17-Apr-2019 | /Methoxycarbonylation_of_MeTDA2_to_MeMC4 TSdiss_MTDA2_100 | Rellán, Marcos | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex | Geometry optimization | DFT | - | -1672.62284798; eV | |||
 | 17-Apr-2019 | /Methoxycarbonylation_of_MeTDA2_to_MeMC4 TSmethoxy_110 | Rellán, Marcos | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex | Improved Dimer Method | DFT | - | -1264.05476600; eV | |||
 | 17-Apr-2019 | /Methoxycarbonylation_of_MeTDA2_to_MeMC4 MeMC4_111 | Rellán, Marcos | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex | Geometry optimization | DFT | - | -1348.75110413; eV | |||
 | 17-Apr-2019 | /Methoxycarbonylation_of_MeTDA2_to_MeMC4 TSmethoxy_100 | Rellán, Marcos | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex | Improved Dimer Method | DFT | - | -1712.02089150; eV | |||
 | 17-Apr-2019 | /Methylation_of_MeTDA2_to_MeTDA5 MeTDA2diss+DMC_111 | Rellán, Marcos | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex | Geometry optimization | DFT | - | -1348.20245771; eV | |||
 | 17-Apr-2019 | /Methoxycarbonylation_of_MeTDA2_to_MeMC4 MeMC4_110 | Rellán, Marcos | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex | Geometry optimization | DFT | - | -1264.23053219; eV | |||
 | 17-Apr-2019 | /Methoxycarbonylation_of_MC2_to_BC Adsorbed_MC2_100 | Rellán, Marcos | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex | Geometry optimization | DFT | - | -1695.98360522; eV | |||
 | 17-Apr-2019 | /Methoxycarbonylation_of_MC2_to_BC Dissociated_MC2_110 | Rellán, Marcos | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex | Geometry optimization | DFT | - | -1611.65205213; eV | |||
 | 17-Apr-2019 | /Methoxycarbonylation_of_MC2_to_BC Dissociated_MC2_111 | Rellán, Marcos | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex | Geometry optimization | DFT | - | -1332.08489405; eV | |||
 | 17-Apr-2019 | /Methoxycarbonylation_of_MC2_to_BC Dissociated_MC2_100 | Rellán, Marcos | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex | Geometry optimization | DFT | - | -1695.55657454; eV |
Results 11-20 of 308 (Search time: 0.002 seconds).