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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=NCBH3/R2=NH2 HS_para_NH2_substituted	Navarro, Laia	Gaussian; 16; ES64L-G16RevB.01	Single point Minimum	UTPSSh	DEF2TZVP	-2724.79736793; Eh
	20-Jul-2022	/DFT/R1=OEt/L2=NCO/R2=Br HS_para_Br_substituted	Navarro, Laia	Gaussian; 16; ES64L-G16RevB.01	Single point Minimum	UTPSSh	DEF2TZVP GEN	-10424.8469676; Eh
	20-Jul-2022	/DFT/R1=OEt/L2=NCS/R2=OH LS_para_OH_substituted	Navarro, Laia	Gaussian; 16; ES64L-G16RevB.01	Single point Minimum	UTPSSh	DEF2TZVP GEN	-3899.11832521; Eh
	20-Jul-2022	/DFT/R1=OEt/L2=NCS/R2=Br LS_para_Br_substituted	Navarro, Laia	Gaussian; 16; ES64L-G16RevB.01	Single point Minimum	UTPSSh	DEF2TZVP GEN	-11393.7556950; Eh
	20-Jul-2022	/DFT/R1=OEt/L2=NCS/R2=Br HS_para_Br_substituted	Navarro, Laia	Gaussian; 16; ES64L-G16RevB.01	Single point Minimum	UTPSSh	DEF2TZVP GEN	-11393.7556950; Eh
	20-Jul-2022	/DFT/R1=OEt/L2=NCS/R2=H LS_no_substituted	Navarro, Laia	Gaussian; 16; ES64L-G16RevB.01	Single point Minimum	UTPSSh	DEF2TZVP	-3673.34873813; Eh
	20-Jul-2022	/DFT/R1=OEt/L2=NCS/R2=OMe LS_para_OMe_substituted	Navarro, Laia	Gaussian; 16; ES64L-G16RevB.01	Single point Minimum	UTPSSh	DEF2TZVP	-4017.07609242; Eh
	20-Jul-2022	/DFT/R1=OEt/L2=NCS/R2=OMe HS_para_OMe_substituted	Navarro, Laia	Gaussian; 16; ES64L-G16RevB.01	Single point Minimum	UTPSSh	DEF2TZVP	-4017.06764049; Eh
	20-Jul-2022	/DFT/R1=OEt/L2=NCS/R2=NH2 LS_para_NH2_substituted	Navarro, Laia	Gaussian; 16; ES64L-G16RevB.01	Single point Minimum	UTPSSh	DEF2TZVP	-3839.49517501; Eh
	20-Jul-2022	/DFT/R1=OEt/L2=NCS/R2=Me LS_para_Me_substituted	Navarro, Laia	Gaussian; 16; ES64L-G16RevB.01	Single point Minimum	UTPSSh	DEF2TZVP	-3791.35321712; Eh

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