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Showing results 1193 to 1212 of 4467 < previous next >

Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy
13-Sep-2021	da-exo-R	Besalú-Sala, Pau	Gaussian; 16; ES64L-G16RevA.03	Single point Structure	RB3LYP	6-311++G(D,P)	-573.5579336; Eh
13-Sep-2021	da-exo-TS	Besalú-Sala, Pau	Gaussian; 16; ES64L-G16RevA.03	Single point Structure	RB3LYP	6-311++G(D,P)	-573.531291; Eh
13-Sep-2021	da_c60_R-56	Besalú-Sala, Pau	Gaussian; 16; ES64L-G16RevA.03	Single point Structure	RB3LYP	6-311++G(2D,2P)	-2481.1828758; Eh
13-Sep-2021	da_c60_R-66	Besalú-Sala, Pau	Gaussian; 16; ES64L-G16RevA.03	Single point Structure	RB3LYP	6-311++G(2D,2P)	-2481.1844256; Eh
13-Sep-2021	da_c60_TS-56	Besalú-Sala, Pau	Gaussian; 16; ES64L-G16RevA.03	Single point Structure	RB3LYP	6-311++G(2D,2P)	-2481.1412569; Eh
13-Sep-2021	da_c60_TS-66	Besalú-Sala, Pau	Gaussian; 16; ES64L-G16RevA.03	Single point Structure	RB3LYP	6-311++G(2D,2P)	-2481.162827; 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
2-Nov-2020	/DHC CAS_DHC_P_OH	Wojdyła, Zuzanna	Gaussian; 16; ES64L-G16RevA.03	Single point Structure	ONIOM; B3LYP; AMBER	DUMMY MIXED	-150.2224194; Eh
2-Nov-2020	/DHC CAS_DHC_RI	Wojdyła, Zuzanna	Gaussian; 16; ES64L-G16RevA.03	Single point Structure	ONIOM; B3LYP; AMBER	DUMMY MIXED	-164.7514637; Eh

Showing results 1193 to 1212 of 4467 < previous next >