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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/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_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 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 | ||||
31-May-2022 | /Catalytic_cycle/ZnMg Int6a_ZnMg_sp | Welington de Lima, Lucas | Orca; 4.2.1; RELEASE | Single point | DFT | def2-TZVP | -4541.49363711; Eh | ||||
31-May-2022 | /Catalytic_cycle/ZnMg TS2_ZnMg_sp | Welington de Lima, Lucas | Orca; 4.2.1; RELEASE | Single point | DFT | def2-TZVP | -4231.50569074; Eh | ||||
31-May-2022 | /Catalytic_cycle/ZnMg Int1_ZnMg_sp | Welington de Lima, Lucas | Orca; 4.2.1; RELEASE | Single point | DFT | def2-TZVP | -4042.82538969; Eh | ||||
31-May-2022 | /Catalytic_cycle/ZnMg cis-CHC_sp | Welington de Lima, Lucas | Orca; 4.2.1; RELEASE | Single point | DFT | def2-TZVP | -498.67612053; Eh |
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