Search
Add filters:
Use filters to refine the search results.
- previous
- 1
- next
Item hits:
| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 31-May-2022 | /Catalytic_cycle/MgMg TS1_MgMg | Welington de Lima, Lucas | Orca; 4.2.1; RELEASE | Geometry optimization TS | DFT | def2-SVP | -2461.27111608; Eh | |||
 | 31-May-2022 | /Catalytic_cycle/MgMg TS2_MgMg | Welington de Lima, Lucas | Orca; 4.2.1; RELEASE | Geometry optimization TS | DFT | def2-SVP | -2649.74842584; Eh | |||
 | 31-May-2022 | /Catalytic_cycle/ZnMg TS3b_ZnMg | Welington de Lima, Lucas | Orca; 4.2.1; RELEASE | Geometry optimization TS | DFT | def2-SVP | -4229.03723385; Eh | |||
 | 31-May-2022 | /Catalytic_cycle/ZnZn TS1_ZnZn | Welington de Lima, Lucas | Orca; 4.2.1; RELEASE | Geometry optimization TS | DFT | def2-SVP | -5619.85813082; Eh | |||
 | 31-May-2022 | /Catalytic_cycle/MgZn TS1_MgZn | Welington de Lima, Lucas | Orca; 4.2.1; RELEASE | Geometry optimization TS | DFT | def2-SVP | -4040.56687319; Eh | |||
 | 31-May-2022 | /Catalytic_cycle/ZnMg TS3a_ZnMg | Welington de Lima, Lucas | Orca; 4.2.1; RELEASE | Geometry optimization TS | DFT | def2-SVP | -4538.68731898; Eh | |||
 | 31-May-2022 | /Catalytic_cycle/ZnMg TS2_ZnMg | Welington de Lima, Lucas | Orca; 4.2.1; RELEASE | Geometry optimization TS | DFT | def2-SVP | -4229.05303640; Eh | |||
 | 31-May-2022 | /Catalytic_cycle/ZnZn TS2_ZnZn | Welington de Lima, Lucas | Orca; 4.2.1; RELEASE | Geometry optimization TS | DFT | def2-SVP | -5808.34298185; Eh | |||
 | 31-May-2022 | /Catalytic_cycle/ZnMg TS1_ZnMg | Welington de Lima, Lucas | Orca; 4.2.1; RELEASE | Geometry optimization TS | DFT | def2-SVP | -4040.56419679; Eh | |||
 | 31-May-2022 | /Catalytic_cycle/MgZn TS2_MgZn | Welington de Lima, Lucas | Orca; 4.2.1; RELEASE | Geometry optimization TS | DFT | def2-SVP | -4229.04053480; Eh |
Results 1-10 of 10 (Search time: 0.001 seconds).