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Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy
19-May-2020	6MCC-O-1_(and_TBD-H(+))	Villar-Yanez, Alba	Gaussian; 16; AM64L-G16RevA.03	Geometry optimization Minimum	RwB97XD	6-311G(D,P)	-1397.14243556; Eh
19-May-2020	5MCC-Int_(and_TBD-H(+))	Villar-Yanez, Alba	Gaussian; 16; AM64L-G16RevA.03	Geometry optimization Minimum	RwB97XD	6-311G(D,P)	-1397.14245263; Eh
19-May-2020	5MCC-O_(and_TBD-H(+))	Villar-Yanez, Alba	Gaussian; 16; AM64L-G16RevA.03	Geometry optimization Minimum	RwB97XD	6-311G(D,P)	-1397.15501828; Eh
19-May-2020	TS2_(freq)	Villar-Yanez, Alba	Gaussian; 16; AM64L-G16RevA.03	Single point Structure	RwB97XD	6-311G(D,P)	-1397.13542538; Eh
19-May-2020	TS2_(opt)	Villar-Yanez, Alba	Gaussian; 16; AM64L-G16RevA.03	Geometry optimization TS	RwB97XD	6-311G(D,P)	-1397.13542538; Eh
4-Oct-2021	L_S	Villar-Yanez, Alba	Gaussian; 16; AM64L-G16RevA.03	Geometry optimization Minimum	RPBE1PBE	SDD SDD/DEF2TZV	-2507.53919772; Eh
11-Feb-2022	/Pathway_c5c4_cat B1	Villar-Yanez, Alba	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RwB97XD	6-311G(D,P)	-651.943278985; Eh
26-Nov-2021	/Circular_Dichroism CD_Center_of_Cluster_1_(R)	Villar-Yanez, Alba	ADF; 2019	Single point	SAOP	TZP	-
26-Nov-2021	/Circular_Dichroism CD_Center_of_Cluster_5_(R)	Villar-Yanez, Alba	ADF; 2019	Single point	SAOP	TZP	-
26-Nov-2021	/Circular_Dichroism CD_Center_of_Cluster_2_(R)	Villar-Yanez, Alba	ADF; 2019	Single point	SAOP	TZP	-

Results 51-60 of 167 (Search time: 0.002 seconds).