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PreviewIssue DateTitleAuthor(s)ProgramCalculation typeMethod(s)Basis SetEnergySolv.Vibr.Orb.
Login required20-Jul-2022/DFT/R1=OtBu/L2=NCS HS_no_substitutedNavarro, LaiaGaussian; 16; ES64L-G16RevB.01Single point StructureUTPSShDEF2TZVP-3751.99433658; Eh
Login required20-Jul-2022/DFT/R1=OtBu/L2=NCS LS_no_substitutedNavarro, LaiaGaussian; 16; ES64L-G16RevB.01Single point StructureUTPSShDEF2TZVP-3751.99244130; 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=OMe HS_para_OMe_substitutedNavarro, LaiaGaussian; 16; ES64L-G16RevB.01Single point StructureUTPSShDEF2TZVP-10026.8585395; Eh
Login required20-Jul-2022/DFT/R1=OEt/L2=NCSe/R2=F HS_para_F_substitutedNavarro, LaiaGaussian; 16; ES64L-G16RevB.01Single point StructureUTPSShDEF2TZVP-9980.96863337; Eh
Login required20-Jul-2022/DFT/R1=OEt/L2=NCSe/R2=NH2 HS_para_NH2_substitutedNavarro, LaiaGaussian; 16; ES64L-G16RevB.01Single point StructureUTPSShDEF2TZVP-9849.28053212; 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=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=Me HS_para_Me_substitutedNavarro, LaiaGaussian; 16; ES64L-G16RevB.01Single point StructureUTPSShDEF2TZVP-9801.13330369; Eh
Login required20-Jul-2022/DFT/R1=OEt/L2=NCSe/R2=H HS_no_substitutedNavarro, LaiaGaussian; 16; ES64L-G16RevB.01Single point StructureUTPSShDEF2TZVP-9683.12770747; Eh
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