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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 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 CHO_sp | Welington de Lima, Lucas | Orca; 4.2.1; RELEASE | Single point | DFT | def2-TZVP | -309.97364638; 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/ZnZn TS1_ZnZn_sp | Welington de Lima, Lucas | Orca; 4.2.1; RELEASE | Single point | DFT | def2-TZVP | -5622.27703803; Eh | |||
 | 31-May-2022 | /Catalytic_cycle/ZnZn TS2_ZnZn_sp | Welington de Lima, Lucas | Orca; 4.2.1; RELEASE | Single point | DFT | def2-TZVP | -5810.97985280; 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 Int5b_ZnMg | Welington de Lima, Lucas | Orca; 4.2.1; RELEASE | Geometry optimization | DFT | def2-SVP | -4228.56400332; Eh | |||
 | 31-May-2022 | /Catalytic_cycle/ZnMg Int5a_ZnMg_sp | Welington de Lima, Lucas | Orca; 4.2.1; RELEASE | Single point | DFT | def2-TZVP | -4541.50018480; 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 |
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