Browsing by Author Nesterova, Oksana
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| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 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 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 CO2_unrelaxed_fragment | Nesterova, Oksana | Orca; 6.0.1; RELEASE | Single point | - | def2-TZVPPD | -188.62467297887233; Eh | |||
 | 28-Nov-2024 | /Acetonitrile_solvation_model/Mg(pc)-CO2__assembly_in_MeCN CO2_unrelaxed_fragment | Nesterova, Oksana | Orca; 6.0.1; RELEASE | Single point | - | def2-TZVPPD | -188.62462962241216; Eh | |||
 | 28-Nov-2024 | /Acetonitrile_solvation_model/Mg(pc)-CO2__assembly_in_MeCN Mg(pc)-CO2 | Nesterova, Oksana | Orca; 6.0.1; RELEASE | Single point | - | def2-TZVPPD | -2056.11472918010122; 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 | |||
 | 28-Nov-2024 | /Acetonitrile_solvation_model/Zn(pc)-CO2__assembly_in_MeCN CO2_unrelaxed_fragment | Nesterova, Oksana | Orca; 6.0.1; RELEASE | Single point | - | def2-TZVPPD | -188.62463204769335; Eh | |||
 | 28-Nov-2024 | /Acetonitrile_solvation_model/Zn(pc)-CO2__assembly_in_MeCN Zn(pc)-CO2 | Nesterova, Oksana | Orca; 6.0.1; RELEASE | Single point | - | def2-TZVPPD | -3635.27847630892302; 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 | /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 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 CO2_unrelaxed_fragment | Nesterova, Oksana | Orca; 6.0.1; RELEASE | Single point | - | def2-TZVPPD | -188.62432671052301; 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/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 Cr(pc)Cl_unrelaxed_fragment | Nesterova, Oksana | Orca; 6.0.1; RELEASE | Single point | - | def2-TZVPPD | -3171.93396550495345; 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/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/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/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/Mg(pc)-CO2__assembly Mg(pc)-CO2 | Nesterova, Oksana | Orca; 6.0.1; RELEASE | Single point | - | def2-TZVPPD | -2056.06300430330157; Eh |