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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/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/MgZn Int3_MgZn | Welington de Lima, Lucas | Orca; 4.2.1; RELEASE | Geometry optimization Minimum | DFT | def2-SVP | -4229.04353658; Eh | |||
 | 31-May-2022 | /Catalytic_cycle/MgZn Int2_MgZn | Welington de Lima, Lucas | Orca; 4.2.1; RELEASE | Geometry optimization Minimum | DFT | def2-SVP | -4040.58075649; 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 | |||
 | 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/ZnMg Int3_ZnMg | Welington de Lima, Lucas | Orca; 4.2.1; RELEASE | Geometry optimization Minimum | DFT | def2-SVP | -4229.01974673; 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 Int6a_ZnMg | Welington de Lima, Lucas | Orca; 4.2.1; RELEASE | Geometry optimization Minimum | DFT | def2-SVP | -4538.46163324; Eh | |||
 | 13-Apr-2023 | Alizarin_neutral_opt+freq | Berraud-Pache, Romain | Orca; 5.0.3; RELEASE | Geometry optimization Minimum | DFT | def2-tzvp; def2-tzvp/C | -838.48395279; Eh | |||
 | 24-Jun-2023 | NBH | Alvarado-Huayhuaz, Jesus | Orca; 5.0.1; RELEASE | Geometry optimization Minimum | DFT | def2-TZVP | -679.96846887; Eh |
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