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Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy
10-May-2023	D-C6F5Br	Iglesias-Reguant, Alex	Gaussian; 16; EM64L-G16RevC.01	Geometry optimization Minimum	RMN15	AUG-CC-PVDZ GEN	-2464.66539231; Eh
10-May-2023	D-C6F5Cl	Iglesias-Reguant, Alex	Gaussian; 16; EM64L-G16RevC.01	Geometry optimization Minimum	RMN15	AUG-CC-PVDZ GEN	-2507.49116240; Eh
10-May-2023	D-C6F5I	Iglesias-Reguant, Alex	Gaussian; 16; EM64L-G16RevC.01	Geometry optimization Minimum	RMN15	AUG-CC-PVDZ GEN	-2342.37484654; Eh
17-Aug-2022	D7h_s_C7Br7+_BLYP	Escayola, Silvia	Gaussian; 16; ES64L-G16RevA.03	Geometry optimization Minimum	RBLYP	6-311+G(D,P)	-18285.3687049; 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
16-Sep-2024	Depside-	Borowski, Tomasz	Gaussian; 16; ES64L-G16RevC.01	Single point Structure	RB3LYP	DEF2TZVP	-994.0840691; Eh
16-Sep-2024	Depside-_CO	Borowski, Tomasz	Gaussian; 16; ES64L-G16RevC.01	Single point Structure	UB3LYP	DEF2TZVP	-1107.4520699; 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

Showing results 1381 to 1400 of 5241 < previous next >