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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=Me HS_para_Me_substituted	Navarro, Laia	Gaussian; 16; ES64L-G16RevB.01	Single point Structure	UTPSSh	DEF2TZVP	-9801.13330369; Eh
	20-Jul-2022	/DFT/R1=OEt/L2=NCBH3/R2=Br HS_para_Br_substituted	Navarro, Laia	Gaussian; 16; ES64L-G16RevB.01	Single point Structure	UTPSSh	DEF2TZVP GEN	-10279.0457770; Eh
	20-Jul-2022	/DFT/R1=OEt/L2=NCBH3/R2=NO2 HS_para_NO2_substituted	Navarro, Laia	Gaussian; 16; ES64L-G16RevB.01	Single point Structure	UTPSSh	DEF2TZVP GEN	-3172.41885141; Eh
	20-Jul-2022	/DFT/R1=OEt/L2=NCBH3/R2=Cl HS_para_Cl_substituted	Navarro, Laia	Gaussian; 16; ES64L-G16RevB.01	Single point Structure	UTPSSh	DEF2TZVP GEN	-3937.52665357; Eh
	20-Jul-2022	/DFT/R1=OEt/L2=NCBH3/R2=Br LS_para_Br_substituted	Navarro, Laia	Gaussian; 16; ES64L-G16RevB.01	Single point Structure	UTPSSh	DEF2TZVP GEN	-10279.0650461; Eh
	20-Jul-2022	/DFT/R1=OEt/L2=NCBH3/R2=Cl LS_para_Cl_substituted	Navarro, Laia	Gaussian; 16; ES64L-G16RevB.01	Single point Structure	UTPSSh	DEF2TZVP GEN	-3937.54571598; Eh
	20-Jul-2022	/DFT/R1=OEt/L2=NCBH3/R2=NO2 LS_para_NO2_substituted	Navarro, Laia	Gaussian; 16; ES64L-G16RevB.01	Single point Structure	UTPSSh	DEF2TZVP GEN	-3172.44200381; Eh
	20-Jul-2022	/DFT/R1=OEt/L2=NCBH3/R2=F HS_para_F_substituted	Navarro, Laia	Gaussian; 16; ES64L-G16RevB.01	Single point Structure	UTPSSh	DEF2TZVP	-3971.17914495; Eh
	20-Jul-2022	/DFT/R1=OEt/L2=NCBH3/R2=F LS_para_F_substituted	Navarro, Laia	Gaussian; 16; ES64L-G16RevB.01	Single point Structure	UTPSSh	DEF2TZVP	-3971.18770146; Eh
	20-Jul-2022	/DFT/R1=OEt/L2=NCBH3/R2=CF3 HS_para_CF3_substituted	Navarro, Laia	Gaussian; 16; ES64L-G16RevB.01	Single point Structure	UTPSSh	DEF2TZVP	-3570.19314753; Eh

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