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Showing results 12755 to 12774 of 63063 < previous next >

Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy
30-Sep-2021	/DCM/TS_DCM ch3nch33-i-ts_6311+Gd_ch2cl2	Morán, Lucía	Gaussian; 16; AM64L-G16RevA.03	Geometry optimization TS	RB3LYP	6-311+G GENECP*	-225.836956261; Eh
30-Sep-2021	/DCM/TS_DCM ch3nch33-nch33-ts_6311+Gd_ch2cl2	Morán, Lucía	Gaussian; 16; AM64L-G16RevA.03	Geometry optimization TS	RB3LYP	6-311+G(D)	-388.810747188; Eh
30-Sep-2021	/DCM/TS_DCM ch3nch33-nh2-ts_6311+Gd_ch2cl2	Morán, Lucía	Gaussian; 16; AM64L-G16RevA.03	Geometry optimization TS	RB3LYP	6-311+G(D)	-270.332695099; Eh
30-Sep-2021	/DCM/TS_DCM ch3nch33-och2ch3-ts_6311+Gd_ch2cl2	Morán, Lucía	Gaussian; 16; AM64L-G16RevA.03	Geometry optimization TS	RB3LYP	6-311+G(D)	-368.877008137; Eh
30-Sep-2021	/DCM/TS_DCM ch3nch33-och3-ts_6311+Gd_ch2cl2	Morán, Lucía	Gaussian; 16; AM64L-G16RevA.03	Geometry optimization TS	RB3LYP	6-311+G(D)	-329.547097111; Eh
30-Sep-2021	/DCM/TS_DCM ch3nch33-oh-ts_6311+Gd_ch2cl2	Morán, Lucía	Gaussian; 16; AM64L-G16RevA.03	Geometry optimization TS	RB3LYP	6-311+G(D)	-290.233325537; Eh
30-Sep-2021	/DCM/TS_DCM ch3nch33-OTf-ts_6311+Gd_ch2cl2	Morán, Lucía	Gaussian; 16; AM64L-G16RevA.03	Geometry optimization TS	RB3LYP	6-311+G(D)	-1176.06771495; Eh
30-Sep-2021	/DCM/TS_DCM ch3nch33-sch2ch3-ts_6311+Gd_ch2cl2	Morán, Lucía	Gaussian; 16; AM64L-G16RevA.03	Geometry optimization TS	RB3LYP	6-311+G(D)	-691.877024624; Eh
30-Sep-2021	/DCM/TS_DCM ch3nch33-sch3-ts_6311+Gd_ch2cl2	Morán, Lucía	Gaussian; 16; AM64L-G16RevA.03	Geometry optimization TS	RB3LYP	6-311+G(D)	-652.550099772; Eh
30-Sep-2021	/DCM/TS_DCM ch3nch33-seh-ts_6311+Gd_ch2cl2	Morán, Lucía	Gaussian; 16; AM64L-G16RevA.03	Geometry optimization TS	RB3LYP	6-311+G(D)	-2616.57272461; Eh
30-Sep-2021	/DCM/TS_DCM ch3nch33-sh-ts_6311+Gd_ch2cl2	Morán, Lucía	Gaussian; 16; AM64L-G16RevA.03	Geometry optimization TS	RB3LYP	6-311+G(D)	-613.233734550; Eh
30-Sep-2021	/DCM/TS_DCM ch3nch33-Ts-ts_6311+Gd_ch2cl2	Morán, Lucía	Gaussian; 16; AM64L-G16RevA.03	Geometry optimization TS	RB3LYP	6-311+G(D)	-1109.37909467; Eh
30-Sep-2021	/DCM/TS_DCM ch3nh2-cf3-ts_6311+Gd_ch2cl2	Morán, Lucía	Gaussian; 16; AM64L-G16RevA.03	Geometry optimization TS	RB3LYP	6-311+G(D)	-433.646389173; Eh
30-Sep-2021	/DCM/TS_DCM ch3nh2-cn-ts_6311+Gd_ch2cl2	Morán, Lucía	Gaussian; 16; AM64L-G16RevA.03	Geometry optimization TS	RB3LYP	6-311+G(D)	-188.779725390; Eh
30-Sep-2021	/DCM/TS_DCM ch3nh2-f-ts_6311+Gd_ch2cl2	Morán, Lucía	Gaussian; 16; AM64L-G16RevA.03	Geometry optimization TS	RB3LYP	6-311+G(D)	-195.811495686; Eh
30-Sep-2021	/DCM/TS_DCM ch3nh2-i-ts_6311+Gd_ch2cl2	Morán, Lucía	Gaussian; 16; AM64L-G16RevA.03	Geometry optimization TS	RB3LYP	6-311+G GENECP*	-107.343268026; Eh
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

Showing results 12755 to 12774 of 63063 < previous next >