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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 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 cat_ZnMg | Welington de Lima, Lucas | Orca; 4.2.1; RELEASE | Geometry optimization Minimum | DFT | def2-SVP | -3730.94740479; Eh | |||
 | 31-May-2022 | /Catalytic_cycle/MgZn TS2_MgZn | Welington de Lima, Lucas | Orca; 4.2.1; RELEASE | Geometry optimization TS | DFT | def2-SVP | -4229.04053480; 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/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 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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