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Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
---|---|---|---|---|---|---|---|---|---|---|---|
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 | ||||
31-May-2022 | /Catalytic_cycle/ZnZn TS1_ZnZn_sp | Welington de Lima, Lucas | Orca; 4.2.1; RELEASE | Single point | DFT | def2-TZVP | -5622.27703803; Eh | ||||
31-May-2022 | /Catalytic_cycle/ZnZn Int4_ZnZn_sp | Welington de Lima, Lucas | Orca; 4.2.1; RELEASE | Single point | DFT | def2-TZVP | -5811.00506309; 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/MgZn Int4_MgZn_sp | Welington de Lima, Lucas | Orca; 4.2.1; RELEASE | Single point | DFT | def2-TZVP | -4231.51537595; Eh | ||||
31-May-2022 | /Catalytic_cycle/MgZn TS1_MgZn_sp | Welington de Lima, Lucas | Orca; 4.2.1; RELEASE | Single point | DFT | def2-TZVP | -4042.80289148; Eh |
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