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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 Int6b_ZnMg | Welington de Lima, Lucas | Orca; 4.2.1; RELEASE | Geometry optimization Minimum | DFT | def2-SVP | -4229.07208189; 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 TS3a_ZnMg | Welington de Lima, Lucas | Orca; 4.2.1; RELEASE | Geometry optimization TS | DFT | def2-SVP | -4538.68731898; Eh | ||||
31-May-2022 | /Catalytic_cycle/ZnMg TS2_ZnMg | Welington de Lima, Lucas | Orca; 4.2.1; RELEASE | Geometry optimization TS | DFT | def2-SVP | -4229.05303640; 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 | Welington de Lima, Lucas | Orca; 4.2.1; RELEASE | Geometry optimization Minimum | DFT | def2-SVP | -4040.28762551; 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 | ||||
31-May-2022 | /Catalytic_cycle/ZnMg HOAc | Welington de Lima, Lucas | Orca; 4.2.1; RELEASE | Geometry optimization Minimum | DFT | def2-SVP | -228.93113421; Eh | ||||
31-May-2022 | /Catalytic_cycle/ZnMg Int4_ZnMg | Welington de Lima, Lucas | Orca; 4.2.1; RELEASE | Geometry optimization Minimum | DFT | def2-SVP | -4229.01417873; Eh |
Results 31-40 of 78 (Search time: 0.0 seconds).