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Showing results 985 to 1004 of 3119 < previous next >

Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy
17-Aug-2022	D7h_s_C7Br7+_BLYP	Escayola, Silvia	Gaussian; 16; ES64L-G16RevA.03	Geometry optimization Minimum	RBLYP	6-311+G(D,P)	-18285.3687049; Eh
17-Aug-2022	D7h_s_C7Br7-_BLYP	Escayola, Silvia	Gaussian; 16; ES64L-G16RevA.03	Geometry optimization Minimum	RBLYP	6-311+G(D,P)	-18285.6945484; Eh
17-Aug-2022	D7h_s_C7Cl7+_BLYP	Escayola, Silvia	Gaussian; 16; ES64L-G16RevA.03	Geometry optimization Minimum	RBLYP	6-311+G(D,P)	-3487.81890588; Eh
17-Aug-2022	D7h_s_C7I7+_BLYP	Escayola, Silvia	Gaussian; 16; ES64L-G16RevA.03	Geometry optimization Minimum	RBLYP	SDD 6-311+G(D,P) GEN	-345.940770165; Eh
17-Aug-2022	D7h_t_C7Br7-_BLYP	Escayola, Silvia	Gaussian; 16; ES64L-G16RevA.03	Geometry optimization Minimum	UBLYP	6-311+G(D,P)	-18285.6835400; Eh
13-Sep-2021	da-endo-R	Besalú-Sala, Pau	Gaussian; 16; ES64L-G16RevA.03	Single point Structure	RB3LYP	6-311++G(D,P)	-573.5579309; Eh
13-Sep-2021	da-endo-TS	Besalú-Sala, Pau	Gaussian; 16; ES64L-G16RevA.03	Single point Structure	RB3LYP	6-311++G(D,P)	-573.5331973; Eh
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

Showing results 985 to 1004 of 3119 < previous next >