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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/Cu(pc)-CO2__assembly Cu(pc)_unrelaxed_fragment | Nesterova, Oksana | Orca; 6.0.1; RELEASE | Single point | - | def2-TZVPPD | -3307.73214377873455; Eh | |||
 | 28-Nov-2024 | /No_solvation/Ni(pc)-CO2__assembly Ni(pc)_unrelaxed_fragment | Nesterova, Oksana | Orca; 6.0.1; RELEASE | Single point | - | def2-TZVPPD | -3175.59194458522416; Eh | |||
 | 28-Nov-2024 | /No_solvation/Cr(pc)Cl-CO2__assembly Cr(pc)Cl-CO2 | Nesterova, Oksana | Orca; 6.0.1; RELEASE | Single point | - | def2-TZVPPD | -3360.56871079874736; Eh | |||
 | 28-Nov-2024 | /No_solvation/Cr(pc)Cl-CO2__assembly CO2_unrelaxed_fragment | Nesterova, Oksana | Orca; 6.0.1; RELEASE | Single point | - | def2-TZVPPD | -188.62421869174847; Eh | |||
 | 28-Nov-2024 | /No_solvation/Cu(pc)-CO2__assembly Cu(pc)-CO2 | Nesterova, Oksana | Orca; 6.0.1; RELEASE | Single point | - | def2-TZVPPD | -3496.36381440046398; Eh | |||
 | 28-Nov-2024 | /No_solvation/Ni(pc)-CO2__assembly CO2_unrelaxed_fragment | Nesterova, Oksana | Orca; 6.0.1; RELEASE | Single point | - | def2-TZVPPD | -188.62433609508693; Eh | |||
 | 28-Nov-2024 | /No_solvation/Ni(pc)-CO2__assembly Ni(pc)-CO2 | Nesterova, Oksana | Orca; 6.0.1; RELEASE | Single point | - | def2-TZVPPD | -3364.22231346170065; Eh | |||
 | 28-Nov-2024 | /Triethylamine_solvation_model/Al(pc)Cl-CO2__assembly_in_triethylamine Al(pc)Cl_unrelaxed_fragment | Nesterova, Oksana | Orca; 6.0.1; RELEASE | Single point | - | def2-TZVPPD | -2370.11982907278707; Eh | |||
 | 28-Nov-2024 | /Acetonitrile_solvation_model/Zn(pc)-CO2__assembly_in_MeCN Zn(pc)_unrelaxed_fragment | Nesterova, Oksana | Orca; 6.0.1; RELEASE | Single point | - | def2-TZVPPD | -3446.64582716949735; Eh | |||
 | 28-Nov-2024 | /Acetonitrile_solvation_model/Mg(pc)-CO2__assembly_in_MeCN Mg(pc)_unrelaxed_fragment | Nesterova, Oksana | Orca; 6.0.1; RELEASE | Single point | - | def2-TZVPPD | -1867.48409494562657; Eh |
Results 11-20 of 43 (Search time: 0.001 seconds).