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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/MgMg Int2_MgMg | Welington de Lima, Lucas | Orca; 4.2.1; RELEASE | Geometry optimization Minimum | DFT | def2-SVP | -2461.28221524; Eh | ||||
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/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 cis-CHC | Welington de Lima, Lucas | Orca; 4.2.1; RELEASE | Geometry optimization Minimum | DFT | def2-SVP | -498.11801204; Eh | ||||
31-May-2022 | /Catalytic_cycle/ZnMg CHO | Welington de Lima, Lucas | Orca; 4.2.1; RELEASE | Geometry optimization Minimum | DFT | def2-SVP | -309.63247534; Eh | ||||
31-May-2022 | /Catalytic_cycle/ZnMg Int6a_ZnMg | Welington de Lima, Lucas | Orca; 4.2.1; RELEASE | Geometry optimization Minimum | DFT | def2-SVP | -4538.46163324; Eh | ||||
31-May-2022 | /Catalytic_cycle/ZnMg poly_cyclohexene_carbonate | Welington de Lima, Lucas | Orca; 4.2.1; RELEASE | Geometry optimization Minimum | DFT | def2-SVP | -1036.71621740; Eh | ||||
31-May-2022 | /Catalytic_cycle/ZnZn Int1_ZnZn | Welington de Lima, Lucas | Orca; 4.2.1; RELEASE | Geometry optimization Minimum | DFT | def2-SVP | -5619.87092995; Eh | ||||
31-May-2022 | /Catalytic_cycle/ZnMg Int2_ZnMg | Welington de Lima, Lucas | Orca; 4.2.1; RELEASE | Geometry optimization Minimum | DFT | def2-SVP | -4040.59283826; Eh | ||||
31-May-2022 | /Catalytic_cycle/ZnMg Int7a_ZnMg | Welington de Lima, Lucas | Orca; 4.2.1; RELEASE | Geometry optimization Minimum | DFT | def2-SVP | -4767.64603807; Eh |
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