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PreviewIssue DateTitleAuthor(s)ProgramCalculation typeMethod(s)Basis SetEnergySolv.Vibr.Orb.
Login required20-Jul-2022/DFT/R1=OEt/L2=NCSe/R2=Br LS_para_Br_substitutedNavarro, LaiaGaussian; 16; ES64L-G16RevB.01Single point MinimumUTPSShDEF2TZVP GEN-17403.5468528; Eh
Login required20-Jul-2022/DFT/R1=OEt/L2=NCSe/R2=NO2 LS_para_NO2_substitutedNavarro, LaiaGaussian; 16; ES64L-G16RevB.01Single point MinimumUTPSShDEF2TZVP GEN-10296.9279191; Eh
Login required20-Jul-2022/DFT/R1=OEt/L2=NCSe/R2=OH LS_para_OH_substitutedNavarro, LaiaGaussian; 16; ES64L-G16RevB.01Single point MinimumUTPSShDEF2TZVP GEN-9908.91139934; Eh
Login required20-Jul-2022/DFT/R1=OEt/L2=NCS/R2=Br LS_para_Br_substitutedNavarro, LaiaGaussian; 16; ES64L-G16RevB.01Single point MinimumUTPSShDEF2TZVP GEN-11393.7556950; Eh
Login required20-Jul-2022/DFT/R1=OEt/L2=NCS/R2=OH LS_para_OH_substitutedNavarro, LaiaGaussian; 16; ES64L-G16RevB.01Single point MinimumUTPSShDEF2TZVP GEN-3899.11832521; Eh
Login required20-Jul-2022/DFT/R1=OEt/L2=NCS/R2=Br HS_para_Br_substitutedNavarro, LaiaGaussian; 16; ES64L-G16RevB.01Single point MinimumUTPSShDEF2TZVP GEN-11393.7556950; Eh
Login required20-Jul-2022/DFT/R1=OEt/L2=NCO/R2=Br HS_para_Br_substitutedNavarro, LaiaGaussian; 16; ES64L-G16RevB.01Single point MinimumUTPSShDEF2TZVP GEN-10424.8469676; Eh
Login required20-Jul-2022/DFT/R1=OEt/L2=NCS/R2=OMe LS_para_OMe_substitutedNavarro, LaiaGaussian; 16; ES64L-G16RevB.01Single point MinimumUTPSShDEF2TZVP-4017.07609242; Eh
Login required20-Jul-2022/DFT/R1=OEt/L2=NCS/R2=OMe HS_para_OMe_substitutedNavarro, LaiaGaussian; 16; ES64L-G16RevB.01Single point MinimumUTPSShDEF2TZVP-4017.06764049; Eh
Login required20-Jul-2022/DFT/R1=OEt/L2=NCS/R2=NH2 LS_para_NH2_substitutedNavarro, LaiaGaussian; 16; ES64L-G16RevB.01Single point MinimumUTPSShDEF2TZVP-3839.49517501; Eh
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