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/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 | ||||
31-May-2022 | /Catalytic_cycle/MgZn Int3_MgZn_sp | Welington de Lima, Lucas | Orca; 4.2.1; RELEASE | Single point | DFT | def2-TZVP | -4231.50082229; 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/ZnMg TS3a_ZnMg_sp | Welington de Lima, Lucas | Orca; 4.2.1; RELEASE | Single point | DFT | def2-TZVP | -4541.47195018; Eh | ||||
31-May-2022 | /Catalytic_cycle/ZnMg TS3b_ZnMg_sp | Welington de Lima, Lucas | Orca; 4.2.1; RELEASE | Single point | DFT | def2-TZVP | -4231.48244169; 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 |
Results 21-30 of 501 (Search time: 0.001 seconds).
Discover
Subject
Calculation type