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Preview	Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy	Solv.	Vibr.	Orb.
	19-Feb-2018	ONIOM_S	Wojdyła, Zuzanna	Gaussian; 16; ES64L-G16RevA.03	Single point Structure	ONIOM; B3LYP; AMBER	-	-
	19-Feb-2018	ONIOM_TS-2a_H	Wojdyła, Zuzanna	Gaussian; 16; ES64L-G16RevA.03	Single point Structure	ONIOM; B3LYP; AMBER	-	-
	19-Feb-2018	ONIOM_TS-1a	Wojdyła, Zuzanna	Gaussian; 16; ES64L-G16RevA.03	Single point Structure	ONIOM; B3LYP; AMBER	-	-
	19-Feb-2018	ONIOM_TS-1b	Wojdyła, Zuzanna	Gaussian; 16; ES64L-G16RevA.03	Single point Structure	ONIOM; B3LYP; AMBER	-	-
	23-Jun-2020	/LackingHydrogenBond H6H_ONIOM_TS_OH-C6_noHbond	Wojdyła, Zuzanna	Gaussian; 16; ES64L-G16RevA.03	Single point Structure	ONIOM; B3LYP; AMBER	DUMMY MIXED	-125.7553326; Eh
	23-Jun-2020	/LackingHydrogenBond H6H_ONIOM_RI-C6_noHbond	Wojdyła, Zuzanna	Gaussian; 16; ES64L-G16RevA.03	Single point Structure	ONIOM; B3LYP; AMBER	DUMMY MIXED	-125.7553326; Eh
	2-Nov-2020	/DHC CAS_DHC_TS_OH	Wojdyła, Zuzanna	Gaussian; 16; ES64L-G16RevA.03	Single point Structure	ONIOM; B3LYP; AMBER	DUMMY MIXED	-161.0163594; Eh
	23-Jun-2020	/LackingHydrogenBond H6H_ONIOM_HAT2-C7_noHbond	Wojdyła, Zuzanna	Gaussian; 16; ES64L-G16RevA.03	Single point Structure	ONIOM; B3LYP; AMBER	DUMMY MIXED	-134.3905062; Eh
	23-Jun-2020	/LackingHydrogenBond H6H_ONIOM_HAT2-C6_noHbond	Wojdyła, Zuzanna	Gaussian; 16; ES64L-G16RevA.03	Single point Structure	ONIOM; B3LYP; AMBER	DUMMY MIXED	-130.4006465; Eh
	23-Jun-2020	/LackingHydrogenBond H6H_ONIOM_TS_OH-C7_noHbond	Wojdyła, Zuzanna	Gaussian; 16; ES64L-G16RevA.03	Single point Structure	ONIOM; B3LYP; AMBER	DUMMY MIXED	-122.0856883; Eh

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