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| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 28-Nov-2024 | /Triethylamine_solvation_model/Zn(pc)-CO2__assembly_in_triethylamine CO2_unrelaxed_fragment | Nesterova, Oksana | Orca; 6.0.1; RELEASE | Single point | - | def2-TZVPPD | -188.62644519601290; Eh | |||
 | 28-Nov-2024 | /Triethylamine_solvation_model/Zn(pc)-CO2__assembly_in_triethylamine Zn(pc)-CO2 | Nesterova, Oksana | Orca; 6.0.1; RELEASE | Single point | - | def2-TZVPPD | -3635.27075486496778; Eh | |||
 | 28-Nov-2024 | /No_solvation/Al(pc)Cl-CO2__assembly Al(pc)Cl_unrelaxed_fragment | Nesterova, Oksana | Orca; 6.0.1; RELEASE | Single point | - | def2-TZVPPD | -2370.07621820388658; Eh | |||
 | 28-Nov-2024 | /No_solvation/Al(pc)Cl-CO2__assembly Al(pc)Cl-CO2 | Nesterova, Oksana | Orca; 6.0.1; RELEASE | Single point | - | def2-TZVPPD | -2558.70806840687737; Eh | |||
 | 28-Nov-2024 | /No_solvation/Al(pc)Cl-CO2__assembly CO2_unrelaxed_fragment | Nesterova, Oksana | Orca; 6.0.1; RELEASE | Single point | - | def2-TZVPPD | -188.62432671052301; Eh | |||
 | 28-Nov-2024 | /Acetonitrile_solvation_model/Al(pc)Cl-CO2__assembly_in_MeCN Al(pc)Cl_unrelaxed_fragment | Nesterova, Oksana | Orca; 6.0.1; RELEASE | Single point | - | def2-TZVPPD | -2370.13132638464640; Eh | |||
 | 28-Nov-2024 | /Acetonitrile_solvation_model/Al(pc)Cl-CO2__assembly_in_MeCN Al(pc)Cl-CO2 | Nesterova, Oksana | Orca; 6.0.1; RELEASE | Single point | - | def2-TZVPPD | -2558.76134712476642; Eh | |||
 | 28-Nov-2024 | /Acetonitrile_solvation_model/Al(pc)Cl-CO2__assembly_in_MeCN CO2_unrelaxed_fragment | Nesterova, Oksana | Orca; 6.0.1; RELEASE | Single point | - | def2-TZVPPD | -188.62467297887233; Eh | |||
 | 28-Nov-2024 | /No_solvation/Ti(pc)O-CO2_assembly Ti(pc)O_unrelaxed_fragment | Nesterova, Oksana | Orca; 6.0.1; RELEASE | Single point | - | def2-TZVPPD | -2592.06420932903939; Eh | |||
 | 28-Nov-2024 | /No_solvation/Zn(pc)-CO2_assembly Zn(pc)_unrelaxed_fragment | Nesterova, Oksana | Orca; 6.0.1; RELEASE | Single point | - | def2-TZVPPD | -3446.59747363119186; Eh |
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