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| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 28-Nov-2024 | /No_solvation/Mg(pc)-CO2__assembly Mg(pc)-CO2_aug-cc-pVDZ_basis_set_for_optimization_of_S1_excited_ | Nesterova, Oksana | Orca; 6.0.1; RELEASE | Geometry optimization | DFT | aug-cc-pVDZ | -2053.99064775037550; Eh | |||
 | 28-Nov-2024 | /No_solvation/Mg(pc)-CO2__assembly Mg(pc)-CO2_aug-cc-pVDZ_basis_set_for_optimization | Nesterova, Oksana | Orca; 6.0.1; RELEASE | Geometry optimization | DFT | aug-cc-pVDZ | -2053.99063818357172; Eh | |||
 | 28-Nov-2024 | /No_solvation/Mg(pc)-CO2__assembly Mg(pc)-CO2_aug-cc-pVDZ_basis_set_TDDFT | Nesterova, Oksana | Orca; 6.0.1; RELEASE | Single point | DFT | aug-cc-pVDZ | -2053.99064775287479; Eh | |||
 | 28-Nov-2024 | /No_solvation/Mg(pc)-CO2__assembly Mg(pc)-CO2_frequencies | Nesterova, Oksana | Orca; 6.0.1; RELEASE | Single point Minimum | DFT | def2-TZVP | -2054.40171618842078; Eh | |||
 | 28-Nov-2024 | /No_solvation/Mg(pc)-CO2__assembly Mg(pc)_unrelaxed_fragment | Nesterova, Oksana | Orca; 6.0.1; RELEASE | Single point | - | def2-TZVPPD | -1867.42493918654122; Eh | |||
 | 28-Nov-2024 | /No_solvation/Mg(pc)-CO2__assembly CO2_unrelaxed_fragment | Nesterova, Oksana | Orca; 6.0.1; RELEASE | Single point | - | def2-TZVPPD | -188.62408732098874; Eh | |||
 | 28-Nov-2024 | /No_solvation/Cu(pc)-CO2__assembly CO2_unrelaxed_fragment | Nesterova, Oksana | Orca; 6.0.1; RELEASE | Single point | - | def2-TZVPPD | -188.62432766460890; Eh | |||
 | 28-Nov-2024 | /No_solvation/Ti(pc)O-CO2_assembly Ti(pc)O-CO2 | Nesterova, Oksana | Orca; 6.0.1; RELEASE | Single point | - | def2-TZVPPD | -2780.69594609492833; Eh | |||
 | 28-Nov-2024 | /No_solvation/Mg(pc)-CO2__assembly Mg(pc)-CO2 | Nesterova, Oksana | Orca; 6.0.1; RELEASE | Single point | - | def2-TZVPPD | -2056.06300430330157; Eh | |||
 | 28-Nov-2024 | /No_solvation/Cr(pc)Cl-CO2__assembly Cr(pc)Cl_unrelaxed_fragment | Nesterova, Oksana | Orca; 6.0.1; RELEASE | Single point | - | def2-TZVPPD | -3171.93396550495345; Eh |
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