1. Barcelona Supercomputing Center

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PreviewIssue DateTitleAuthor(s)ProgramCalculation typeMethod(s)Basis SetEnergySolv.Vibr.Orb.
thumbnail.jpeg28-Nov-2024/Triethylamine_solvation_model/Al(pc)Cl-CO2__assembly_in_triethylamine Al(pc)Cl-CO2Nesterova, OksanaOrca; 6.0.1; RELEASESingle point-def2-TZVPPD-2558.75194433190381; Eh
thumbnail.jpeg28-Nov-2024/Triethylamine_solvation_model/Al(pc)Cl-CO2__assembly_in_triethylamine CO2_unrelaxed_fragmentNesterova, OksanaOrca; 6.0.1; RELEASESingle point-def2-TZVPPD-188.62647698607009; Eh
thumbnail.jpeg28-Nov-2024/Acetonitrile_solvation_model/Mg(pc)-CO2__assembly_in_MeCN CO2_unrelaxed_fragmentNesterova, OksanaOrca; 6.0.1; RELEASESingle point-def2-TZVPPD-188.62462962241216; Eh
thumbnail.jpeg28-Nov-2024/Acetonitrile_solvation_model/Mg(pc)-CO2__assembly_in_MeCN Mg(pc)-CO2Nesterova, OksanaOrca; 6.0.1; RELEASESingle point-def2-TZVPPD-2056.11472918010122; Eh
thumbnail.jpeg28-Nov-2024/Acetonitrile_solvation_model/Zn(pc)-CO2__assembly_in_MeCN CO2_unrelaxed_fragmentNesterova, OksanaOrca; 6.0.1; RELEASESingle point-def2-TZVPPD-188.62463204769335; Eh
thumbnail.jpeg28-Nov-2024/Acetonitrile_solvation_model/Zn(pc)-CO2__assembly_in_MeCN Zn(pc)-CO2Nesterova, OksanaOrca; 6.0.1; RELEASESingle point-def2-TZVPPD-3635.27847630892302; Eh
thumbnail.jpeg28-Nov-2024/Triethylamine_solvation_model/Zn(pc)-CO2__assembly_in_triethylamine Zn(pc)_unrelaxed_fragmentNesterova, OksanaOrca; 6.0.1; RELEASESingle point-def2-TZVPPD-3446.63682399056961; Eh
thumbnail.jpeg28-Nov-2024/Triethylamine_solvation_model/Mg(pc)-CO2__assembly_in_triethylamine Mg(pc)_unrelaxed_fragmentNesterova, OksanaOrca; 6.0.1; RELEASESingle point-def2-TZVPPD-1867.47038635244962; Eh
thumbnail.jpeg28-Nov-2024/Triethylamine_solvation_model/Mg(pc)-CO2__assembly_in_triethylamine Mg(pc)-CO2Nesterova, OksanaOrca; 6.0.1; RELEASESingle point-def2-TZVPPD-2056.10511325212519; Eh
thumbnail.jpeg28-Nov-2024/Triethylamine_solvation_model/Mg(pc)-CO2__assembly_in_triethylamine CO2_unrelaxed_fragmentNesterova, OksanaOrca; 6.0.1; RELEASESingle point-def2-TZVPPD-188.62630409441829; Eh
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