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Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy
5-Jul-2022	2a-catalyst	Besalú-Sala, Pau	Gaussian; 16; ES64L-G16RevA.03	Single point Structure	UM06L	DEF2SVP	-2237.4478241; Eh
5-Jul-2022	2a-RC	Besalú-Sala, Pau	Gaussian; 16; ES64L-G16RevA.03	Geometry optimization Minimum	UM06L	DEF2SVP	-2470.68824498; Eh
5-Jul-2022	2a_product	Besalú-Sala, Pau	Gaussian; 16; ES64L-G16RevB.01	Geometry optimization Minimum	UM06L	DEF2SVP	-2470.71783301; Eh
5-Jul-2022	2a_TS_HAT	Besalú-Sala, Pau	Gaussian; 16; ES64L-G16RevA.03	Geometry optimization TS	UM06L	DEF2SVP	-2470.66961972; Eh
5-Jul-2022	2b_Catalyst	Besalú-Sala, Pau	Gaussian; 16; ES64L-G16RevA.03	Single point Structure	UM06L	DEF2SVP	-2237.4515816; Eh
5-Jul-2022	2b_product	Besalú-Sala, Pau	Gaussian; 16; ES64L-G16RevB.01	Geometry optimization Minimum	UM06L	DEF2SVP	-2470.70149987; Eh
5-Jul-2022	2b_reactant_complex	Besalú-Sala, Pau	Gaussian; 16; ES64L-G16RevA.03	Geometry optimization Minimum	UM06L	DEF2SVP	-2470.68959992; Eh
5-Jul-2022	2b_TS_HAT	Besalú-Sala, Pau	Gaussian; 16; ES64L-G16RevA.03	Geometry optimization TS	UM06L	DEF2SVP	-2470.66278445; Eh
2-Nov-2020	/DGPC CAS_DGPC_ES	Wojdyła, Zuzanna	Gaussian; 16; ES64L-G16RevA.03	Single point Structure	ONIOM; B3LYP; AMBER	DUMMY MIXED	-263.6769711; Eh
2-Nov-2020	/DGPC CAS_DGPC_P_H2E	Wojdyła, Zuzanna	Gaussian; 16; ES64L-G16RevA.03	Single point Structure	ONIOM; B3LYP; AMBER	DUMMY MIXED	-4.9178028; Eh
2-Nov-2020	/DGPC CAS_DGPC_P_H2Z	Wojdyła, Zuzanna	Gaussian; 16; ES64L-G16RevA.03	Single point Structure	ONIOM; B3LYP; AMBER	DUMMY MIXED	-10.236486; Eh
2-Nov-2020	/DGPC CAS_DGPC_P_OH	Wojdyła, Zuzanna	Gaussian; 16; ES64L-G16RevA.03	Single point Structure	ONIOM; B3LYP; AMBER	DUMMY MIXED	-100.1907813; Eh
2-Nov-2020	/DGPC CAS_DGPC_RI	Wojdyła, Zuzanna	Gaussian; 16; ES64L-G16RevA.03	Single point Structure	ONIOM; B3LYP; AMBER	DUMMY MIXED	-118.9490188; Eh
2-Nov-2020	/DGPC CAS_DGPC_RIprim	Wojdyła, Zuzanna	Gaussian; 16; ES64L-G16RevA.03	Single point Structure	ONIOM; B3LYP; AMBER	DUMMY MIXED	-117.1917246; Eh
2-Nov-2020	/DGPC CAS_DGPC_TS_H1	Wojdyła, Zuzanna	Gaussian; 16; ES64L-G16RevA.03	Single point Structure	ONIOM; B3LYP; AMBER	DUMMY MIXED	-259.3638969; Eh
2-Nov-2020	/DGPC CAS_DGPC_TS_H2Z	Wojdyła, Zuzanna	Gaussian; 16; ES64L-G16RevA.03	Single point Structure	ONIOM; B3LYP; AMBER	DUMMY MIXED	-122.8223935; Eh
2-Nov-2020	/DGPC CAS_DGPC_TS_OH	Wojdyła, Zuzanna	Gaussian; 16; ES64L-G16RevA.03	Single point Structure	ONIOM; B3LYP; AMBER	DUMMY MIXED	-95.5719738; Eh
2-Nov-2020	/DGPC CAS_DPGC_TS_H2E	Wojdyła, Zuzanna	Gaussian; 16; ES64L-G16RevA.03	Single point Structure	ONIOM; B3LYP; AMBER	DUMMY MIXED	-119.932777; Eh
2-Nov-2020	/DHC CAD_DHC_TS_H2	Wojdyła, Zuzanna	Gaussian; 16; ES64L-G16RevA.03	Single point Structure	ONIOM; B3LYP; AMBER	DUMMY MIXED	-168.2161787; Eh
2-Nov-2020	/DHC CAS_DHC_P_H	Wojdyła, Zuzanna	Gaussian; 16; ES64L-G16RevA.03	Single point Structure	ONIOM; B3LYP; AMBER	DUMMY MIXED	-30.0396036; Eh

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