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PreviewIssue DateTitleAuthor(s)ProgramCalculation typeMethod(s)Basis SetEnergySolv.Vibr.Orb.
Login required20-Jul-2022/DFT/R1=OEt/L2=NCS/R2=H LS_no_substitutedNavarro, LaiaGaussian; 16; ES64L-G16RevB.01Single point MinimumUTPSShDEF2TZVP-3673.34873813; Eh
Login required20-Jul-2022/DFT/R1=OEt/L2=NCBH3/R2=OMe HS_para_OMe_substitutedNavarro, LaiaGaussian; 16; ES64L-G16RevB.01Single point MinimumUTPSShDEF2TZVP-2902.37253643; Eh
Login required20-Jul-2022/DFT/R1=OEt/L2=NCBH3/R2=NH2 HS_para_NH2_substitutedNavarro, LaiaGaussian; 16; ES64L-G16RevB.01Single point MinimumUTPSShDEF2TZVP-2724.79736793; Eh
Login required20-Jul-2022/DFT/R1=Me/L2=NCS HS_no_substitutedNavarro, LaiaGaussian; 16; ES64L-G16RevB.01Single point MinimumUTPSShDEF2TZVP-3558.76873033; Eh
Login required20-Jul-2022/DFT/R1=OEt/L2=NCSe/R2=OMe LS_para_OMe_substitutedNavarro, LaiaGaussian; 16; ES64L-G16RevB.01Single point MinimumUTPSShDEF2TZVP-10026.8694577; Eh
Login required20-Jul-2022/DFT/R1=OEt/L2=NCSe/R2=NH2 LS_para_NH2_substitutedNavarro, LaiaGaussian; 16; ES64L-G16RevB.01Single point MinimumUTPSShDEF2TZVP-9849.28852414; Eh
Login required20-Jul-2022/DFT/R1=OEt/L2=NCSe/R2=F LS_para_F_substitutedNavarro, LaiaGaussian; 16; ES64L-G16RevB.01Single point MinimumUTPSShDEF2TZVP-9980.97946120; Eh
Login required20-Jul-2022/DFT/R1=OEt/L2=NCS/R2=Me LS_para_Me_substitutedNavarro, LaiaGaussian; 16; ES64L-G16RevB.01Single point MinimumUTPSShDEF2TZVP-3791.35321712; Eh
Login required20-Jul-2022/DFT/R1=Bu/L2=NCS LS_no_substitutedNavarro, LaiaGaussian; 16; ES64L-G16RevB.01Single point MinimumUTPSShDEF2TZVP-3676.76394107; Eh
Login required20-Jul-2022/DFT/R1=OEt/L2=NCSe/R2=CF3 LS_para_CF3_substitutedNavarro, LaiaGaussian; 16; ES64L-G16RevB.01Single point MinimumUTPSShDEF2TZVP-10694.6970226; Eh
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