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Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy
11-Feb-2022	/Pathway_c5c4_cat TS1	Villar-Yanez, Alba	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization TS	RwB97XD	6-311G(D,P)	-4796.24961430; Eh
26-Nov-2021	/Circular_Dichroism CD_Center_of_Cluster_3_(R)	Villar-Yanez, Alba	ADF; 2019	Single point	SAOP	TZP	-
26-Nov-2021	/Circular_Dichroism CD_Center_of_Cluster_4_(R)	Villar-Yanez, Alba	ADF; 2019	Single point	SAOP	TZP	-
11-Feb-2022	/Pathway_c5c4_cat Int2C_Lig	Villar-Yanez, Alba	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RwB97XD	6-311G(D,P)	-4796.29495808; Eh
11-Feb-2022	/Pathway_c5c4_cat TS2C-SL	Villar-Yanez, Alba	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization TS	RwB97XD	6-311G(D,P)	-4796.22175989; Eh
11-Feb-2022	/Pathway_c5c4_cat B1_Al	Villar-Yanez, Alba	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RwB97XD	6-311G(D,P)	-2221.94449429; Eh
26-Nov-2021	/Circular_Dichroism CD_Center_of_Cluster_0_(R)	Villar-Yanez, Alba	ADF; 2019	Single point	SAOP	TZP	-
26-Nov-2021	/Circular_Dichroism CD_(R)-2,3-allenol	Villar-Yanez, Alba	ADF; 2019	Single point	SAOP	TZP	-
4-Oct-2021	L_R	Villar-Yanez, Alba	Gaussian; 16; AM64L-G16RevA.03	Geometry optimization Minimum	RPBE1PBE	SDD SDD/DEF2TZV	-2507.54394479; Eh
11-Feb-2022	/Pathway_c5c4_cat Int2C-k2	Villar-Yanez, Alba	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RwB97XD	6-311G(D,P)	-4796.27227896; Eh

Results 61-70 of 167 (Search time: 0.002 seconds).