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. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 31-May-2022 | /Catalytic_cycle/MgZn Int1_MgZn_sp | Welington de Lima, Lucas | Orca; 4.2.1; RELEASE | Single point | DFT | def2-TZVP | -4042.82701223; Eh | |||
 | 31-May-2022 | /Catalytic_cycle/ZnMg Int7a_ZnMg_sp | Welington de Lima, Lucas | Orca; 4.2.1; RELEASE | Single point | DFT | def2-TZVP | -4770.69835953; Eh | |||
 | 31-May-2022 | /Catalytic_cycle/ZnMg CO2_sp | Welington de Lima, Lucas | Orca; 4.2.1; RELEASE | Single point | DFT | def2-TZVP | -188.68154376; Eh | |||
 | 31-May-2022 | /Catalytic_cycle/MgZn TS2_MgZn_sp | Welington de Lima, Lucas | Orca; 4.2.1; RELEASE | Single point | DFT | def2-TZVP | -4231.49065385; Eh | |||
 | 31-May-2022 | /Catalytic_cycle/ZnMg cat_ZnMg_sp | Welington de Lima, Lucas | Orca; 4.2.1; RELEASE | Single point | DFT | def2-TZVP | -3732.84473395; Eh | |||
 | 31-May-2022 | /Catalytic_cycle/ZnMg Int2_ZnMg_sp | Welington de Lima, Lucas | Orca; 4.2.1; RELEASE | Single point | DFT | def2-TZVP | -4042.82146942; Eh | |||
 | 31-May-2022 | /Catalytic_cycle/ZnMg Int3_ZnMg_sp | Welington de Lima, Lucas | Orca; 4.2.1; RELEASE | Single point | DFT | def2-TZVP | -4231.51003774; Eh | |||
 | 31-May-2022 | /Catalytic_cycle/ZnMg Int5a_ZnMg_sp | Welington de Lima, Lucas | Orca; 4.2.1; RELEASE | Single point | DFT | def2-TZVP | -4541.50018480; Eh | |||
 | 31-May-2022 | /Catalytic_cycle/ZnMg Int5b_ZnMg_sp | Welington de Lima, Lucas | Orca; 4.2.1; RELEASE | Single point | DFT | def2-TZVP | -4231.51574963; Eh |
Results 31-39 of 39 (Search time: 0.0 seconds).
Discover
Method
- 39 DFT