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Showing results 12320 to 12339 of 63196 < previous next >

Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy
29-Sep-2021	DB_R	Villar-Yanez, Alba	Gaussian; 16; AM64L-G16RevA.03	Geometry optimization Minimum	RPBE1PBE	SDD SDD/DEF2TZV	-2278.68444765; Eh
29-Sep-2021	DB_S	Villar-Yanez, Alba	Gaussian; 16; AM64L-G16RevA.03	Geometry optimization Minimum	RPBE1PBE	SDD SDD/DEF2TZV	-2278.68402235; Eh
30-Sep-2021	/DCM/adducts_DCM/add_ch3br ch3br-br_6311+Gd	Morán, Lucía	Gaussian; 16; AM64L-G16RevA.03	Geometry optimization Minimum	RB3LYP	6-311+G GENECP*	-66.4474493896; Eh
30-Sep-2021	/DCM/adducts_DCM/add_ch3br ch3br-cf3_6311+Gd	Morán, Lucía	Gaussian; 16; AM64L-G16RevA.03	Geometry optimization Minimum	RB3LYP	6-311+G GENECP*	-390.934196746; Eh
30-Sep-2021	/DCM/adducts_DCM/add_ch3br ch3br-cl_6311+Gd	Morán, Lucía	Gaussian; 16; AM64L-G16RevA.03	Geometry optimization Minimum	RB3LYP	6-311+G GENECP*	-513.504954180; Eh
30-Sep-2021	/DCM/adducts_DCM/add_ch3br ch3br-cn_6311+Gd	Morán, Lucía	Gaussian; 16; AM64L-G16RevA.03	Geometry optimization Minimum	RB3LYP	6-311+G GENECP*	-146.089059198; Eh
30-Sep-2021	/DCM/adducts_DCM/add_ch3br ch3br-f_6311+Gd	Morán, Lucía	Gaussian; 16; AM64L-G16RevA.03	Geometry optimization Minimum	RB3LYP	6-311+G GENECP*	-153.121078924; Eh
30-Sep-2021	/DCM/adducts_DCM/add_ch3br ch3br-i_6311+Gd	Morán, Lucía	Gaussian; 16; AM64L-G16RevA.03	Geometry optimization Minimum	RB3LYP	6-311+G GENECP*	-64.6747960270; Eh
30-Sep-2021	/DCM/adducts_DCM/add_ch3br ch3br-ncch3_6311+Gd	Morán, Lucía	Gaussian; 16; AM64L-G16RevA.03	Geometry optimization Minimum	RB3LYP	6-311+G GENECP*	-227.635528960; Eh
30-Sep-2021	/DCM/adducts_DCM/add_ch3br ch3br-nh2_6311+Gdsp	Morán, Lucía	Gaussian; 16; AM64L-G16RevA.03	Single point Structure	RB3LYP	6-311+G GENECP*	-109.133310113; Eh
30-Sep-2021	/DCM/adducts_DCM/add_ch3br ch3br-nhcho_6311+Gd_ch2cl2	Morán, Lucía	Gaussian; 16; AM64L-G16RevA.03	Geometry optimization Minimum	RB3LYP	6-311+G GENECP*	-222.557168731; Eh
30-Sep-2021	/DCM/adducts_DCM/add_ch3br ch3br-och2ch3_6311+Gdsp	Morán, Lucía	Gaussian; 16; AM64L-G16RevA.03	Single point Structure	RB3LYP	6-311+G GENECP*	-207.675433498; Eh
30-Sep-2021	/DCM/adducts_DCM/add_ch3br ch3br-och3_6311+Gd	Morán, Lucía	Gaussian; 16; AM64L-G16RevA.03	Geometry optimization Minimum	RB3LYP	6-311+G GENECP*	-168.345649381; Eh
30-Sep-2021	/DCM/adducts_DCM/add_ch3br ch3br-oh_6311+Gd	Morán, Lucía	Gaussian; 16; AM64L-G16RevA.03	Geometry optimization Minimum	RB3LYP	6-311+G GENECP*	-129.034115501; Eh
30-Sep-2021	/DCM/adducts_DCM/add_ch3br ch3br-oTs_6311+Gd_ch2cl2	Morán, Lucía	Gaussian; 16; AM64L-G16RevA.03	Geometry optimization Minimum	RB3LYP	6-311+G GENECP*	-948.215526229; Eh
30-Sep-2021	/DCM/adducts_DCM/add_ch3br ch3br-sch2ch3_6311+Gd	Morán, Lucía	Gaussian; 16; AM64L-G16RevA.03	Geometry optimization Minimum	RB3LYP	6-311+G GENECP*	-530.687128611; Eh
30-Sep-2021	/DCM/adducts_DCM/add_ch3br ch3br-sch3_6311+Gd	Morán, Lucía	Gaussian; 16; AM64L-G16RevA.03	Geometry optimization Minimum	RB3LYP	6-311+G GENECP*	-491.359498100; Eh
30-Sep-2021	/DCM/adducts_DCM/add_ch3br ch3br-sh_6311+Gd	Morán, Lucía	Gaussian; 16; AM64L-G16RevA.03	Geometry optimization Minimum	RB3LYP	6-311+G GENECP*	-452.050990707; Eh
30-Sep-2021	/DCM/adducts_DCM/add_ch3br ch3br_c6h5_6311+Gd	Morán, Lucía	Gaussian; 16; AM64L-G16RevA.03	Geometry optimization Minimum	RB3LYP	6-311+G GENECP*	-
30-Sep-2021	/DCM/adducts_DCM/add_ch3c6h5 ch3c6h5-br_6311+Gd_ch2cl2	Morán, Lucía	Gaussian; 16; AM64L-G16RevA.03	Geometry optimization Minimum	RB3LYP	6-311+G GENECP*	-284.986919098; Eh

Showing results 12320 to 12339 of 63196 < previous next >