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/MgMg Int4_MgMg | Welington de Lima, Lucas | Orca; 4.2.1; RELEASE | Geometry optimization Minimum | DFT | def2-SVP | -2649.75169298; Eh | |||
 | 31-May-2022 | /Catalytic_cycle/MgMg Int1_MgMg | Welington de Lima, Lucas | Orca; 4.2.1; RELEASE | Geometry optimization Minimum | DFT | def2-SVP | -2461.28204312; Eh | |||
 | 31-May-2022 | /Catalytic_cycle/MgMg Int3_MgMg | Welington de Lima, Lucas | Orca; 4.2.1; RELEASE | Geometry optimization | DFT | def2-SVP | -2649.75482913; Eh | |||
 | 31-May-2022 | /Catalytic_cycle/MgMg Int3_MgMg_sp | Welington de Lima, Lucas | Orca; 4.2.1; RELEASE | Single point | DFT | def2-TZVP | -2652.01997559; Eh | |||
 | 31-May-2022 | /Catalytic_cycle/MgMg Int2_MgMg_sp | Welington de Lima, Lucas | Orca; 4.2.1; RELEASE | Single point | DFT | def2-TZVP | -2463.34492859; Eh | |||
 | 31-May-2022 | /Catalytic_cycle/ZnZn Int4_ZnZn | Welington de Lima, Lucas | Orca; 4.2.1; RELEASE | Geometry optimization Minimum | DFT | def2-SVP | -5808.34713474; Eh | |||
 | 31-May-2022 | /Catalytic_cycle/MgMg Int1_MgMg_sp | Welington de Lima, Lucas | Orca; 4.2.1; RELEASE | Single point | DFT | def2-TZVP | -2463.34638425; Eh | |||
 | 31-May-2022 | /Catalytic_cycle/MgMg Int4_MgMg_sp | Welington de Lima, Lucas | Orca; 4.2.1; RELEASE | Single point | DFT | def2-TZVP | -2652.03739318; Eh | |||
 | 31-May-2022 | /Catalytic_cycle/MgMg TS1_MgMg_sp | Welington de Lima, Lucas | Orca; 4.2.1; RELEASE | Single point | DFT | def2-TZVP | -2463.32152655; Eh | |||
 | 31-May-2022 | /Catalytic_cycle/MgZn Int4_MgZn | Welington de Lima, Lucas | Orca; 4.2.1; RELEASE | Geometry optimization Minimum | DFT | def2-SVP | -4229.04447130; Eh |
Results 11-20 of 78 (Search time: 0.001 seconds).
Discover
Calculation type
Method
- 78 DFT