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Showing results 1 to 20 of 59 next >

Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy
11-Feb-2022	/Pathway_c4c5_cat Al	Garay Ruiz, Diego	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RwB97XD	6-311G(D,P)	-1569.96508434; Eh
11-Feb-2022	/Pathway_c4c5_cat 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_cat B1_Al	Garay Ruiz, Diego	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RwB97XD	6-311G(D,P)	-2221.94449429; Eh
11-Feb-2022	/Pathway_c4c5_cat 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_cat C1_Al	Garay Ruiz, Diego	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RwB97XD	6-311G(D,P)	-4796.30521672; Eh
11-Feb-2022	/Pathway_c4c5_cat Int1_k2	Garay Ruiz, Diego	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RwB97XD	6-311G(D,P)	-4796.28781513; Eh
11-Feb-2022	/Pathway_c4c5_cat Int1_k2_OH	Garay Ruiz, Diego	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RwB97XD	6-311G(D,P)	-4796.27963527; Eh
11-Feb-2022	/Pathway_c4c5_cat Int1_Lig	Garay Ruiz, Diego	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RwB97XD	6-311G(D,P)	-4796.27949454; Eh
11-Feb-2022	/Pathway_c4c5_cat Int2_k2	Garay Ruiz, Diego	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RwB97XD	6-311G(D,P)	-4796.29664253; Eh
11-Feb-2022	/Pathway_c4c5_cat Int2_k2_OH	Garay Ruiz, Diego	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RwB97XD	6-311G(D,P)	-4796.28549776; Eh
11-Feb-2022	/Pathway_c4c5_cat Int3	Garay Ruiz, Diego	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RwB97XD	6-311G(D,P)	-4796.27945877; Eh
11-Feb-2022	/Pathway_c4c5_cat Int4_k2	Garay Ruiz, Diego	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RwB97XD	6-311G(D,P)	-4796.30450578; Eh
11-Feb-2022	/Pathway_c4c5_cat Int4_k2_OH	Garay Ruiz, Diego	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RwB97XD	6-311G(D,P)	-4796.29107422; Eh
11-Feb-2022	/Pathway_c4c5_cat Int4_Lig	Garay Ruiz, Diego	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RwB97XD	6-311G(D,P)	-4796.28079665; Eh
11-Feb-2022	/Pathway_c4c5_cat Int5_k1	Garay Ruiz, Diego	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RwB97XD	6-311G(D,P)	-4796.29893899; Eh
11-Feb-2022	/Pathway_c4c5_cat TS1	Garay Ruiz, Diego	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization TS	RwB97XD	6-311G(D,P)	-4796.24961430; Eh
11-Feb-2022	/Pathway_c4c5_cat TS2_LS	Garay Ruiz, Diego	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization TS	RwB97XD	6-311G(D,P)	-4796.26237686; Eh
11-Feb-2022	/Pathway_c4c5_cat TS2_SL	Garay Ruiz, Diego	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization TS	RwB97XD	6-311G(D,P)	-4796.26321677; Eh
11-Feb-2022	/Pathway_c4c5_cat TS3	Garay Ruiz, Diego	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization TS	RwB97XD	6-311G(D,P)	-4796.25401291; Eh
11-Feb-2022	/Pathway_c4c5_cat TS4	Garay Ruiz, Diego	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization TS	RwB97XD	6-311G(D,P)	-4796.26778308; Eh

Showing results 1 to 20 of 59 next >