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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/MgZn TS1_MgZn | Welington de Lima, Lucas | Orca; 4.2.1; RELEASE | Geometry optimization TS | DFT | def2-SVP | -4040.56687319; 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/ZnZn TS2_ZnZn | Welington de Lima, Lucas | Orca; 4.2.1; RELEASE | Geometry optimization TS | DFT | def2-SVP | -5808.34298185; Eh | |||
 | 31-May-2022 | /Catalytic_cycle/ZnMg TS1_ZnMg | Welington de Lima, Lucas | Orca; 4.2.1; RELEASE | Geometry optimization TS | DFT | def2-SVP | -4040.56419679; Eh | |||
 | 31-May-2022 | /Catalytic_cycle/MgZn TS2_MgZn | Welington de Lima, Lucas | Orca; 4.2.1; RELEASE | Geometry optimization TS | DFT | def2-SVP | -4229.04053480; Eh | |||
 | 17-Jan-2023 | ACE-H_W_1_A_1_a2b_OptFreq | Haack, Alexander | Orca; 5.0.2; RELEASE | Geometry optimization TS | - | def2-TZVPP | -463.45583319; Eh | |||
 | 3-May-2023 | A1-TS_optts_hess | Mulks, Florian | Orca; 5.0.3; RELEASE | Geometry optimization TS | DFT | - | -1514.08078724; Eh | |||
 | 3-May-2023 | A2-TS_optts_hess | Mulks, Florian | Orca; 5.0.3; RELEASE | Geometry optimization TS | DFT | - | -801.73316872; Eh | |||
 | 3-May-2023 | DIBipy-chelation-TS_MeCN_optts | Mulks, Florian | Orca; 5.0.3; RELEASE | Geometry optimization TS | DFT | - | -800.57989214; Eh |
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