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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=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=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=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=NCBH3/R2=OH LS_para_OH_substituted	Navarro, Laia	Gaussian; 16; ES64L-G16RevB.01	Single point Minimum	UTPSSh	DEF2TZVP GEN	-2784.42928563; Eh
	20-Jul-2022	/DFT/R1=OEt/L2=NCSe/R2=CF3 LS_para_CF3_substituted	Navarro, Laia	Gaussian; 16; ES64L-G16RevB.01	Single point Minimum	UTPSSh	DEF2TZVP	-10694.6970226; Eh
	20-Jul-2022	/DFT/R1=OEt/L2=NCSe/R2=Me LS_para_Me_substituted	Navarro, Laia	Gaussian; 16; ES64L-G16RevB.01	Single point Minimum	UTPSSh	DEF2TZVP	-9801.14591919; Eh
	20-Jul-2022	/DFT/R1=Bu/L2=NCS LS_no_substituted	Navarro, Laia	Gaussian; 16; ES64L-G16RevB.01	Single point Minimum	UTPSSh	DEF2TZVP	-3676.76394107; Eh
	20-Jul-2022	/DFT/R1=Me/L2=NCS HS_no_substituted	Navarro, Laia	Gaussian; 16; ES64L-G16RevB.01	Single point Minimum	UTPSSh	DEF2TZVP	-3558.76873033; Eh
	18-May-2024	/water-insertion/Fe2Mn3/S3H/TS1 TS1-opt	Phung, Quan	Gaussian; 16; ES64L-G16RevC.02	Single point Minimum	UTPSSh	DEF2TZVP DEF2SVP GEN	-10447.4980958; Eh
	18-May-2024	/water-insertion/Fe2Mn3/S3/TS1 TS1-opt	Phung, Quan	Gaussian; 16; ES64L-G16RevC.02	Single point Minimum	UTPSSh	DEF2TZVP DEF2SVP GEN	-10447.5284220; Eh

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