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Item hits:

Preview	Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy	Solv.	Vibr.	Orb.
	8-Aug-2022	val-TS-UR	Ortuño Maqueda, Manuel Angel	Gaussian; 16; ES64L-G16RevC.01	Single point Minimum	RM06	LANL2DZ 6-31+G(D,P) 6-31G(D,P) GEN	-2221.15874570; Eh
	20-Jul-2022	/DFT/R1=OEt/L2=NCBH3/R2=OMe HS_para_OMe_substituted	Navarro, Laia	Gaussian; 16; ES64L-G16RevB.01	Single point Minimum	UTPSSh	DEF2TZVP	-2902.37253643; Eh
	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=NCSe/R2=OH LS_para_OH_substituted	Navarro, Laia	Gaussian; 16; ES64L-G16RevB.01	Single point Minimum	UTPSSh	DEF2TZVP GEN	-9908.91139934; 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=NCSe/R2=OMe LS_para_OMe_substituted	Navarro, Laia	Gaussian; 16; ES64L-G16RevB.01	Single point Minimum	UTPSSh	DEF2TZVP	-10026.8694577; Eh
	20-Jul-2022	/DFT/R1=OEt/L2=NCSe/R2=F LS_para_F_substituted	Navarro, Laia	Gaussian; 16; ES64L-G16RevB.01	Single point Minimum	UTPSSh	DEF2TZVP	-9980.97946120; Eh
	20-Jul-2022	/DFT/R1=OEt/L2=NCSe/R2=NH2 LS_para_NH2_substituted	Navarro, Laia	Gaussian; 16; ES64L-G16RevB.01	Single point Minimum	UTPSSh	DEF2TZVP	-9849.28852414; 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

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