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Showing results 1 to 20 of 21 next >

Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy
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
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
11-Feb-2022	/Pathway_c5c4_cat C1_Al	Villar-Yanez, Alba	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RwB97XD	6-311G(D,P)	-4796.30521672; Eh
11-Feb-2022	/Pathway_c5c4_cat Int1_k2	Villar-Yanez, Alba	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RwB97XD	6-311G(D,P)	-4796.28781513; Eh
11-Feb-2022	/Pathway_c5c4_cat Int2C	Villar-Yanez, Alba	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RwB97XD	6-311G(D,P)	-4796.28553854; 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
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 Int3C	Villar-Yanez, Alba	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RwB97XD	6-311G(D,P)	-4796.31144320; Eh
11-Feb-2022	/Pathway_c5c4_cat Int4C	Villar-Yanez, Alba	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RwB97XD	6-311G(D,P)	-4796.32245540; Eh
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
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 TS2C_LS	Villar-Yanez, Alba	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization TS	RwB97XD	6-311G(D,P)	-4796.21919759; Eh
11-Feb-2022	/Pathway_c5c4_cat TS4C	Villar-Yanez, Alba	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization TS	RwB97XD	6-311G(D,P)	-4796.27551501; Eh
11-Feb-2022	/Pathway_c5c4_no_cat B1	Villar-Yanez, Alba	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RwB97XD	6-311G(D,P)	-651.943278985; Eh
11-Feb-2022	/Pathway_c5c4_no_cat C1	Villar-Yanez, Alba	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RwB97XD	6-311G(D,P)	-651.985868487; Eh
11-Feb-2022	/Pathway_c5c4_no_cat Int1A	Villar-Yanez, Alba	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RwB97XD	6-311G(D,P)	-3226.23156897; Eh
11-Feb-2022	/Pathway_c5c4_no_cat Int2B	Villar-Yanez, Alba	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RwB97XD	6-311G(D,P)	-3226.20773723; Eh
11-Feb-2022	/Pathway_c5c4_no_cat Int3B	Villar-Yanez, Alba	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RwB97XD	6-311G(D,P)	-3226.25144064; Eh
11-Feb-2022	/Pathway_c5c4_no_cat Int4B	Villar-Yanez, Alba	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RwB97XD	6-311G(D,P)	-3226.26142345; Eh
11-Feb-2022	/Pathway_c5c4_no_cat TS1A	Villar-Yanez, Alba	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization TS	RwB97XD	6-311G(D,P)	-3226.22114628; Eh

Showing results 1 to 20 of 21 next >