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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=NCO/R2=Cl HS_para_Cl_substituted	Navarro, Laia	Gaussian; 16; ES64L-G16RevB.01	Single point Structure	UTPSSh	DEF2TZVP GEN	-4083.32704678; Eh
	20-Jul-2022	/DFT/R1=OEt/L2=NCO/R2=NO2 HS_para_NO2_substituted	Navarro, Laia	Gaussian; 16; ES64L-G16RevB.01	Single point Structure	UTPSSh	DEF2TZVP GEN	-3318.24078930; Eh
	20-Jul-2022	/DFT/R1=OEt/L2=NCO/R2=Br LS_para_Br_substituted	Navarro, Laia	Gaussian; 16; ES64L-G16RevB.01	Single point Structure	UTPSSh	DEF2TZVP GEN	-10424.8493205; Eh
	20-Jul-2022	/DFT/R1=OEt/L2=NCO/R2=NO2 LS_para_NO2_substituted	Navarro, Laia	Gaussian; 16; ES64L-G16RevB.01	Single point Structure	UTPSSh	DEF2TZVP GEN	-3318.24012285; Eh
	20-Jul-2022	/DFT/R1=OEt/L2=NCS/R2=Cl HS_para_Cl_substituted	Navarro, Laia	Gaussian; 16; ES64L-G16RevB.01	Single point Structure	UTPSSh	DEF2TZVP GEN	-5052.22586396; Eh
	20-Jul-2022	/DFT/R1=OEt/L2=NCS/R2=NO2 HS_para_NO2_substituted	Navarro, Laia	Gaussian; 16; ES64L-G16RevB.01	Single point Structure	UTPSSh	DEF2TZVP GEN	-4287.12871470; Eh
	20-Jul-2022	/DFT/R1=OEt/L2=NCS/R2=NO2 LS_para_NO2_substituted	Navarro, Laia	Gaussian; 16; ES64L-G16RevB.01	Single point Structure	UTPSSh	DEF2TZVP GEN	-4287.13886612; Eh
	20-Jul-2022	/DFT/R1=OEt/L2=NCS/R2=Cl LS_para_Cl_substituted	Navarro, Laia	Gaussian; 16; ES64L-G16RevB.01	Single point Structure	UTPSSh	DEF2TZVP GEN	-5052.23607203; Eh
	20-Jul-2022	/DFT/R1=OEt/L2=NCS/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=NCS/R2=H HS_no_substituted	Navarro, Laia	Gaussian; 16; ES64L-G16RevB.01	Single point Structure	UTPSSh	DEF2TZVP	-3673.33767802; Eh

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