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/ZnMg CHO_sp | Welington de Lima, Lucas | Orca; 4.2.1; RELEASE | Single point | DFT | def2-TZVP | -309.97364638; 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/ZnZn TS2_ZnZn_sp | Welington de Lima, Lucas | Orca; 4.2.1; RELEASE | Single point | DFT | def2-TZVP | -5810.97985280; Eh | |||
 | 31-May-2022 | /Catalytic_cycle/ZnMg poly_cyclohexene_carbonate | Welington de Lima, Lucas | Orca; 4.2.1; RELEASE | Geometry optimization Minimum | DFT | def2-SVP | -1036.71621740; Eh | |||
 | 31-May-2022 | /Catalytic_cycle/ZnMg poly_cyclohexene_carbonate_sp | Welington de Lima, Lucas | Orca; 4.2.1; RELEASE | Single point | DFT | def2-TZVP | -1037.88022259; Eh | |||
 | 31-May-2022 | /Catalytic_cycle/ZnMg CHO | Welington de Lima, Lucas | Orca; 4.2.1; RELEASE | Geometry optimization Minimum | DFT | def2-SVP | -309.63247534; 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/ZnMg Int8a_ZnMg_sp | Welington de Lima, Lucas | Orca; 4.2.1; RELEASE | Single point | DFT | def2-TZVP | -4770.71844965; Eh | |||
 | 31-May-2022 | /Catalytic_cycle/ZnMg TS1_ZnMg_sp | Welington de Lima, Lucas | Orca; 4.2.1; RELEASE | Single point | DFT | def2-TZVP | -4042.79658524; Eh | |||
 | 31-May-2022 | /Catalytic_cycle/ZnZn Int2_ZnZn | Welington de Lima, Lucas | Orca; 4.2.1; RELEASE | Geometry optimization Minimum | DFT | def2-SVP | -5619.88197269; Eh |
Results 51-60 of 501 (Search time: 0.001 seconds).
Discover
Subject
Calculation type