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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 Int3_MgMg | Welington de Lima, Lucas | Orca; 4.2.1; RELEASE | Geometry optimization | DFT | def2-SVP | -2649.75482913; Eh | |||
 | 31-May-2022 | /Catalytic_cycle/ZnMg Int5a_ZnMg | Welington de Lima, Lucas | Orca; 4.2.1; RELEASE | Geometry optimization | DFT | def2-SVP | -4538.71879446; Eh | |||
 | 31-May-2022 | /Catalytic_cycle/ZnMg Int8a_ZnMg | Welington de Lima, Lucas | Orca; 4.2.1; RELEASE | Geometry optimization | DFT | def2-SVP | -4767.67732453; Eh | |||
 | 31-May-2022 | /Catalytic_cycle/ZnMg Int5b_ZnMg | Welington de Lima, Lucas | Orca; 4.2.1; RELEASE | Geometry optimization | DFT | def2-SVP | -4228.56400332; Eh | |||
 | 25-Sep-2023 | 2b-opt | Phung, Quan | Orca; 5.0.4; RELEASE | Geometry optimization | DFT | DEF2-SVP; def2-TZVP | -12274.23892767; Eh | |||
 | 25-Sep-2023 | 2c-opt | Phung, Quan | Orca; 5.0.4; RELEASE | Geometry optimization | DFT | DEF2-SVP; def2-TZVP | -12030.20470998; Eh | |||
 | 25-Sep-2023 | 2a-opt | Phung, Quan | Orca; 5.0.4; RELEASE | Geometry optimization | DFT | DEF2-SVP; def2-TZVP | -10444.13735624; Eh | |||
 | 3-May-2023 | A3-TS_optts_hess | Mulks, Florian | Orca; 5.0.3; RELEASE | Geometry optimization | DFT | - | -1514.09069020; Eh | |||
 | 3-May-2023 | B1-TS_optts_hess | Mulks, Florian | Orca; 5.0.3; RELEASE | Geometry optimization | DFT | - | -1760.62970189; Eh | |||
 | 24-Jul-2023 | DBU_mecn_opt | Mulks, Florian | Orca; 5.0.3; RELEASE | Geometry optimization | DFT | - | -461.12935554; Eh |
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