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Item hits:

Preview	Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy	Solv.	Vibr.	Orb.
	20-Jul-2022	/DFT/R1=OEt/L2=NCSe/R2=Cl LS_para_Cl_substituted	Navarro, Laia	Gaussian; 16; ES64L-G16RevB.01	Single point Structure	UTPSSh	DEF2TZVP GEN	-11062.0273801; Eh
	20-Jul-2022	/DFT/R1=OEt/L2=NCSe/R2=NO2 HS_para_NO2_substituted	Navarro, Laia	Gaussian; 16; ES64L-G16RevB.01	Single point Structure	UTPSSh	DEF2TZVP GEN	-10296.9143812; Eh
	20-Jul-2022	/DFT/R1=OEt/L2=NCSe/R2=Br HS_para_Br_substituted	Navarro, Laia	Gaussian; 16; ES64L-G16RevB.01	Single point Structure	UTPSSh	DEF2TZVP GEN	-17403.5343346; Eh
	20-Jul-2022	/DFT/R1=OEt/L2=NCSe/R2=F HS_para_F_substituted	Navarro, Laia	Gaussian; 16; ES64L-G16RevB.01	Single point Structure	UTPSSh	DEF2TZVP	-9980.96863337; Eh
	20-Jul-2022	/DFT/R1=OEt/L2=NCSe/R2=H HS_no_substituted	Navarro, Laia	Gaussian; 16; ES64L-G16RevB.01	Single point Structure	UTPSSh	DEF2TZVP	-9683.12770747; Eh
	20-Jul-2022	/DFT/R1=OEt/L2=NCSe/R2=H LS_no_substituted	Navarro, Laia	Gaussian; 16; ES64L-G16RevB.01	Single point Structure	UTPSSh	DEF2TZVP	-9683.14096736; Eh
	20-Jul-2022	/DFT/R1=OEt/L2=NCBH3/R2=OH HS_para_OH_substituted	Navarro, Laia	Gaussian; 16; ES64L-G16RevB.01	Single point Structure	UTPSSh	DEF2TZVP GEN	-2784.41275784; Eh
	20-Jul-2022	/DFT/R1=OEt/L2=NCSe/R2=CF3 HS_para_CF3_substituted	Navarro, Laia	Gaussian; 16; ES64L-G16RevB.01	Single point Structure	UTPSSh	DEF2TZVP	-10694.6828620; Eh
	20-Jul-2022	/DFT/R1=OEt/L2=NCSe/R2=OMe HS_para_OMe_substituted	Navarro, Laia	Gaussian; 16; ES64L-G16RevB.01	Single point Structure	UTPSSh	DEF2TZVP	-10026.8585395; Eh
	20-Jul-2022	/DFT/R1=OEt/L2=NCSe/R2=NH2 HS_para_NH2_substituted	Navarro, Laia	Gaussian; 16; ES64L-G16RevB.01	Single point Structure	UTPSSh	DEF2TZVP	-9849.28053212; Eh

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