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Showing results 21 to 40 of 59 < previous next >

Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy
11-Feb-2022	/Pathway_c4c5_cat TS5_LS	Garay Ruiz, Diego	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization TS	RwB97XD	6-311G(D,P)	-4796.27971742; Eh
11-Feb-2022	/Pathway_c4c5_cat TS5_SL	Garay Ruiz, Diego	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization TS	RwB97XD	6-311G(D,P)	-4796.27035124; Eh
11-Feb-2022	/Pathway_c4c5_cat TS6	Garay Ruiz, Diego	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization TS	RwB97XD	6-311G(D,P)	-4796.27230017; Eh
11-Feb-2022	/Pathway_c4c5_nocat B1	Garay Ruiz, Diego	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RwB97XD	6-311G(D,P)	-651.943278985; Eh
11-Feb-2022	/Pathway_c4c5_nocat Br	Garay Ruiz, Diego	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RwB97XD	6-311G(D,P)	-2574.30674557; Eh
11-Feb-2022	/Pathway_c4c5_nocat C1	Garay Ruiz, Diego	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RwB97XD	6-311G(D,P)	-651.985868487; Eh
11-Feb-2022	/Pathway_c4c5_nocat Int1A	Garay Ruiz, Diego	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RwB97XD	6-311G(D,P)	-3226.23156897; Eh
11-Feb-2022	/Pathway_c4c5_nocat Int2A	Garay Ruiz, Diego	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RwB97XD	6-311G(D,P)	-3226.23377729; Eh
11-Feb-2022	/Pathway_c4c5_nocat Int3A	Garay Ruiz, Diego	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RwB97XD	6-311G(D,P)	-651.954008438; Eh
11-Feb-2022	/Pathway_c4c5_nocat Int4A	Garay Ruiz, Diego	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RwB97XD	6-311G(D,P)	-3226.25162468; Eh
11-Feb-2022	/Pathway_c4c5_nocat Int5A	Garay Ruiz, Diego	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RwB97XD	6-311G(D,P)	-3226.25086535; Eh
11-Feb-2022	/Pathway_c4c5_nocat Int6A	Garay Ruiz, Diego	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RwB97XD	6-311G(D,P)	-3226.22893903; Eh
11-Feb-2022	/Pathway_c4c5_nocat TS1A	Garay Ruiz, Diego	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization TS	RwB97XD	6-311G(D,P)	-3226.22114628; Eh
11-Feb-2022	/Pathway_c4c5_nocat TS2A	Garay Ruiz, Diego	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization TS	RwB97XD	6-311G(D,P)	-3226.23165807; Eh
11-Feb-2022	/Pathway_c4c5_nocat TS3A	Garay Ruiz, Diego	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization TS	RwB97XD	6-311G(D,P)	-3226.21160870; Eh
11-Feb-2022	/Pathway_c4c5_nocat TS4A	Garay Ruiz, Diego	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization TS	RwB97XD	6-311G(D,P)	-3226.23692163; Eh
11-Feb-2022	/Pathway_c4c5_nocat TS5A	Garay Ruiz, Diego	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization TS	RwB97XD	6-311G(D,P)	-3226.25003482; Eh
11-Feb-2022	/Pathway_c4c5_nocat TS6A	Garay Ruiz, Diego	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization TS	RwB97XD	6-311G(D,P)	-3226.22126574; 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
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

Showing results 21 to 40 of 59 < previous next >