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Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy
29-Sep-2021	TS1_S	Villar-Yanez, Alba	Gaussian; 16; AM64L-G16RevA.03	Geometry optimization TS	RPBE1PBE	SDD SDD/DEF2TZV	-2507.50007877; Eh
29-Sep-2021	B_R	Villar-Yanez, Alba	Gaussian; 16; AM64L-G16RevA.03	Geometry optimization Minimum	RPBE1PBE	SDD SDD/DEF2TZV	-2278.67216917; Eh
29-Sep-2021	C_R	Villar-Yanez, Alba	Gaussian; 16; AM64L-G16RevA.03	Geometry optimization Minimum	RPBE1PBE	SDD SDD/DEF2TZV	-2278.67439711; Eh
29-Sep-2021	Reactants_S	Villar-Yanez, Alba	Gaussian; 16; AM64L-G16RevA.03	Geometry optimization Minimum	RPBE1PBE	SDD SDD/DEF2TZV	-2507.50599312; Eh
29-Sep-2021	TS-2A_R	Villar-Yanez, Alba	Gaussian; 16; AM64L-G16RevA.03	Geometry optimization TS	RPBE1PBE	SDD SDD/DEF2TZV	-2278.64752428; Eh
29-Sep-2021	TS-2A_S	Villar-Yanez, Alba	Gaussian; 16; AM64L-G16RevA.03	Geometry optimization TS	RPBE1PBE	SDD SDD/DEF2TZV	-2278.65013713; Eh
29-Sep-2021	TS-2B_R	Villar-Yanez, Alba	Gaussian; 16; AM64L-G16RevA.03	Geometry optimization TS	RPBE1PBE	SDD SDD/DEF2TZV	-2278.65359935; Eh
29-Sep-2021	TS-2B_S	Villar-Yanez, Alba	Gaussian; 16; AM64L-G16RevA.03	Geometry optimization TS	RPBE1PBE	SDD SDD/DEF2TZV	-2278.65584418; Eh
26-Nov-2021	/Circular_Dichroism CD_(R)-2,3-allenol	Villar-Yanez, Alba	ADF; 2019	Single point	SAOP	TZP	-
26-Nov-2021	/Circular_Dichroism CD_Center_of_Cluster_6_(R)	Villar-Yanez, Alba	ADF; 2019	Single point	SAOP	TZP	-

Results 111-120 of 167 (Search time: 0.001 seconds).