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PreviewIssue DateTitleAuthor(s)ProgramCalculation typeMethod(s)Basis SetEnergySolv.Vibr.Orb.
Login required20-Jul-2022/DFT/R1=OEt/L2=NCO/R2=Br LS_para_Br_substitutedNavarro, LaiaGaussian; 16; ES64L-G16RevB.01Single point StructureUTPSShDEF2TZVP GEN-10424.8493205; Eh
Login required20-Jul-2022/DFT/R1=OEt/L2=NCO/R2=NO2 LS_para_NO2_substitutedNavarro, LaiaGaussian; 16; ES64L-G16RevB.01Single point StructureUTPSShDEF2TZVP GEN-3318.24012285; Eh
Login required20-Jul-2022/DFT/R1=OEt/L2=NCS/R2=Cl HS_para_Cl_substitutedNavarro, LaiaGaussian; 16; ES64L-G16RevB.01Single point StructureUTPSShDEF2TZVP GEN-5052.22586396; Eh
Login required20-Jul-2022/DFT/R1=OEt/L2=NCS/R2=NO2 HS_para_NO2_substitutedNavarro, LaiaGaussian; 16; ES64L-G16RevB.01Single point StructureUTPSShDEF2TZVP GEN-4287.12871470; Eh
Login required20-Jul-2022/DFT/R1=OEt/L2=NCS/R2=NO2 LS_para_NO2_substitutedNavarro, LaiaGaussian; 16; ES64L-G16RevB.01Single point StructureUTPSShDEF2TZVP GEN-4287.13886612; Eh
Login required20-Jul-2022/DFT/R1=OEt/L2=NCS/R2=Cl LS_para_Cl_substitutedNavarro, LaiaGaussian; 16; ES64L-G16RevB.01Single point StructureUTPSShDEF2TZVP GEN-5052.23607203; Eh
Login required20-Jul-2022/DFT/R1=OEt/L2=NCS/R2=F LS_para_F_substitutedNavarro, LaiaGaussian; 16; ES64L-G16RevB.01Single point StructureUTPSShDEF2TZVP-3971.18770146; Eh
Login required20-Jul-2022/DFT/R1=OEt/L2=NCS/R2=H HS_no_substitutedNavarro, LaiaGaussian; 16; ES64L-G16RevB.01Single point StructureUTPSShDEF2TZVP-3673.33767802; Eh
Login required20-Jul-2022/DFT/R1=OEt/L2=NCS/R2=CF3 HS_para_CF3_substitutedNavarro, LaiaGaussian; 16; ES64L-G16RevB.01Single point StructureUTPSShDEF2TZVP-4684.89450844; Eh
Login required20-Jul-2022/DFT/R1=OEt/L2=NCS/R2=CF3 LS_para_CF3_substitutedNavarro, LaiaGaussian; 16; ES64L-G16RevB.01Single point StructureUTPSShDEF2TZVP-4684.90662824; Eh
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