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Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy
20-Jul-2022	/DFT/R1=H/L2=NCS HS_no_substituted	Navarro, Laia	Gaussian; 16; ES64L-G16RevB.01	Single point Structure	UTPSSh	DEF2TZVP	-3519.44998501; Eh
20-Jul-2022	/DFT/R1=Pr/L2=NCS HS_no_substituted	Navarro, Laia	Gaussian; 16; ES64L-G16RevB.01	Single point Structure	UTPSSh	DEF2TZVP	-3637.42034117; Eh
20-Jul-2022	/DFT/R1=Pr/L2=NCS LS_no_substituted	Navarro, Laia	Gaussian; 16; ES64L-G16RevB.01	Single point Structure	UTPSSh	DEF2TZVP	-3637.43502644; Eh
20-Jul-2022	/DFT/R1=Me/L2=NCS LS_no_substituted	Navarro, Laia	Gaussian; 16; ES64L-G16RevB.01	Single point Structure	UTPSSh	DEF2TZVP	-3558.78542505; 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
20-Jul-2022	/DFT/R1=H/L2=NCS LS_no_substituted	Navarro, Laia	Gaussian; 16; ES64L-G16RevB.01	Single point Structure	UTPSSh	DEF2TZVP	-3519.46324565; Eh

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