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 | /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 | |||
 | 23-Aug-2018 | /ni4p3_ni5p4/ts_methyl_but_ol_P_P_site ts_3_4_1 | Li, Qiang | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Improved Dimer Method | DFT | - | -932.53001863; eV | |||
 | 23-Aug-2018 | /ni4p3_ni5p4/ts_c2h2_P_Ni_site ts_4_5_1 | Li, Qiang | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Improved Dimer Method | DFT | - | -883.58037226; eV | |||
 | 23-Aug-2018 | /ni4p3_ni5p4/ts_c2h2_PP_site ts_2_3 | Li, Qiang | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Improved Dimer Method | DFT | - | -876.01773415; eV | |||
 | 23-Aug-2018 | /ni4p3_ni5p4/ts_c2h2_PP_site ts_4_5_1 | Li, Qiang | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Improved Dimer Method | DFT | - | -881.74779907; eV |
Results 41-50 of 64 (Search time: 0.002 seconds).
Discover
Program name
- 64 vasp