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Showing results 12771 to 12790 of 63063 < previous next >

Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy
30-Sep-2021	/DCM/TS_DCM ch3nh2-nh2-ts_6311+Gd_ch2cl2	Morán, Lucía	Gaussian; 16; AM64L-G16RevA.03	Geometry optimization TS	RB3LYP	6-311+G(D)	-151.851536489; Eh
30-Sep-2021	/DCM/TS_DCM ch3nh2-och2ch3-ts_6311+Gd_ch2cl2	Morán, Lucía	Gaussian; 16; AM64L-G16RevA.03	Geometry optimization TS	RB3LYP	6-311+G(D)	-250.391880622; Eh
30-Sep-2021	/DCM/TS_DCM ch3nh2-och3-ts_6311+Gd_ch2cl2	Morán, Lucía	Gaussian; 16; AM64L-G16RevA.03	Geometry optimization TS	RB3LYP	6-311+G(D)	-211.062669946; Eh
30-Sep-2021	/DCM/TS_DCM ch3nh2-oh-ts_6311+Gd_ch2cl2	Morán, Lucía	Gaussian; 16; AM64L-G16RevA.03	Geometry optimization TS	RB3LYP	6-311+G(D)	-171.748711570; Eh
30-Sep-2021	/DCM/TS_DCM ch3nhcho-br-ts_6311+Gd_ch2cl2	Morán, Lucía	Gaussian; 16; AM64L-G16RevA.03	Geometry optimization TS	RB3LYP	6-311+G GENECP*	-222.546021773; Eh
30-Sep-2021	/DCM/TS_DCM ch3nhcho-c6h5-ts_6311+Gd_ch2cl2	Morán, Lucía	Gaussian; 16; AM64L-G16RevA.03	Geometry optimization TS	RB3LYP	6-311+G(D)	-440.981754233; Eh
30-Sep-2021	/DCM/TS_DCM ch3nhcho-cf3-ts_6311+Gd_ch2cl2	Morán, Lucía	Gaussian; 16; AM64L-G16RevA.03	Geometry optimization TS	RB3LYP	6-311+G(D)	-547.054068019; Eh
30-Sep-2021	/DCM/TS_DCM ch3nhcho-cl-ts_6311+Gd_ch2cl2	Morán, Lucía	Gaussian; 16; AM64L-G16RevA.03	Geometry optimization TS	RB3LYP	6-311+G(D)	-669.597550293; Eh
30-Sep-2021	/DCM/TS_DCM ch3nhcho-cn-ts_6311+Gd_ch2cl2	Morán, Lucía	Gaussian; 16; AM64L-G16RevA.03	Geometry optimization TS	RB3LYP	6-311+G(D)	-302.190454687; Eh
30-Sep-2021	/DCM/TS_DCM ch3nhcho-f-ts_6311+Gd_ch2cl2	Morán, Lucía	Gaussian; 16; AM64L-G16RevA.03	Geometry optimization TS	RB3LYP	6-311+G(D)	-309.225873831; Eh
30-Sep-2021	/DCM/TS_DCM ch3nhcho-i-ts_6311+Gd_ch2cl2	Morán, Lucía	Gaussian; 16; AM64L-G16RevA.03	Geometry optimization TS	RB3LYP	6-311+G GENECP*	-220.760497343; Eh
30-Sep-2021	/DCM/TS_DCM ch3nhcho-nch33-ts_6311+Gd_ch2cl2	Morán, Lucía	Gaussian; 16; AM64L-G16RevA.03	Geometry optimization TS	RB3LYP	6-311+G(D)	-383.745300185; Eh
30-Sep-2021	/DCM/TS_DCM ch3nhcho-nh2-ts_6311+Gd_ch2cl2	Morán, Lucía	Gaussian; 16; AM64L-G16RevA.03	Geometry optimization TS	RB3LYP	6-311+G(D)	-265.259000384; Eh
30-Sep-2021	/DCM/TS_DCM ch3nhcho-nhcho-ts_6311+Gd_ch2cl2	Morán, Lucía	Gaussian; 16; AM64L-G16RevA.03	Geometry optimization TS	RB3LYP	6-311+G(D)	-378.671787190; Eh
30-Sep-2021	/DCM/TS_DCM ch3nhcho-och2ch3-ts_6311+Gd_ch2cl2	Morán, Lucía	Gaussian; 16; AM64L-G16RevA.03	Geometry optimization TS	RB3LYP	6-311+G(D)	-363.802664658; Eh
30-Sep-2021	/DCM/TS_DCM ch3nhcho-och3-ts_6311+Gd_ch2cl2	Morán, Lucía	Gaussian; 16; AM64L-G16RevA.03	Geometry optimization TS	RB3LYP	6-311+G(D)	-324.472166002; Eh
30-Sep-2021	/DCM/TS_DCM ch3nhcho-oh-ts_6311+Gd_ch2cl2	Morán, Lucía	Gaussian; 16; AM64L-G16RevA.03	Geometry optimization TS	RB3LYP	6-311+G(D)	-285.158955907; Eh
30-Sep-2021	/DCM/TS_DCM ch3nhcho-OTf-ts_6311+Gd_ch2cl2	Morán, Lucía	Gaussian; 16; AM64L-G16RevA.03	Geometry optimization TS	RB3LYP	6-311+G(D)	-1170.99174721; Eh
30-Sep-2021	/DCM/TS_DCM ch3nhcho-sch2ch3-ts_6311+Gd_ch2cl2	Morán, Lucía	Gaussian; 16; AM64L-G16RevA.03	Geometry optimization TS	RB3LYP	6-311+G(D)	-686.801805571; Eh
30-Sep-2021	/DCM/TS_DCM ch3nhcho-sch3-ts_6311+Gd_ch2cl2	Morán, Lucía	Gaussian; 16; AM64L-G16RevA.03	Geometry optimization TS	RB3LYP	6-311+G(D)	-647.474615840; Eh

Showing results 12771 to 12790 of 63063 < previous next >