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Showing results 12736 to 12755 of 63063 < previous next >

Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy
30-Sep-2021	/DCM/TS_DCM ch3hcooo-ooh-ts_6311+Gd_ch2cl2	Morán, Lucía	Gaussian; 16; AM64L-G16RevA.03	Geometry optimization TS	RB3LYP	6-311+G(D)	-455.366575092; Eh
30-Sep-2021	/DCM/TS_DCM ch3hcooo-OTf-ts_6311+Gd_ch2cl2	Morán, Lucía	Gaussian; 16; AM64L-G16RevA.03	Geometry optimization TS	RB3LYP	6-311+G(D)	-1266.03452791; Eh
30-Sep-2021	/DCM/TS_DCM ch3hcooo-oTs-ts_6311+Gd_ch2cl2	Morán, Lucía	Gaussian; 16; AM64L-G16RevA.03	Geometry optimization TS	RB3LYP	6-311+G(D)	-1199.34763341; Eh
30-Sep-2021	/DCM/TS_DCM ch3hcooo-sch2h3-ts_6311+Gd_ch2cl2	Morán, Lucía	Gaussian; 16; AM64L-G16RevA.03	Geometry optimization TS	RB3LYP	6-311+G(D)	-781.844719319; Eh
30-Sep-2021	/DCM/TS_DCM ch3hcooo-sch3-ts_6311+Gd_ch2cl2	Morán, Lucía	Gaussian; 16; AM64L-G16RevA.03	Geometry optimization TS	RB3LYP	6-311+G(D)	-742.517271264; Eh
30-Sep-2021	/DCM/TS_DCM ch3hcooo-seh-ts_6311+Gd_ch2cl2	Morán, Lucía	Gaussian; 16; AM64L-G16RevA.03	Geometry optimization TS	RB3LYP	6-311+G(D)	-2706.53975235; Eh
30-Sep-2021	/DCM/TS_DCM ch3hcooo-sh-ts_6311+Gd_ch2cl2	Morán, Lucía	Gaussian; 16; AM64L-G16RevA.03	Geometry optimization TS	RB3LYP	6-311+G(D)	-703.200688313; Eh
30-Sep-2021	/DCM/TS_DCM ch3i-br-ts_6311+Gd	Morán, Lucía	Gaussian; 16; AM64L-G16RevA.03	Geometry optimization TS	RB3LYP	6-311+G GENECP*	-64.6477079613; Eh
30-Sep-2021	/DCM/TS_DCM ch3i-cl-ts_6311+Gd	Morán, Lucía	Gaussian; 16; AM64L-G16RevA.03	Geometry optimization TS	RB3LYP	6-311+G GENECP*	-511.699236796; Eh
30-Sep-2021	/DCM/TS_DCM ch3i-f-ts_6311+Gd	Morán, Lucía	Gaussian; 16; AM64L-G16RevA.03	Geometry optimization TS	RB3LYP	6-311+G GENECP*	-151.319726512; Eh
30-Sep-2021	/DCM/TS_DCM ch3i-i-ts_6311+Gd	Morán, Lucía	Gaussian; 16; AM64L-G16RevA.03	Geometry optimization TS	RB3LYP	6-311+G GENECP*	-62.8654822777; Eh
30-Sep-2021	/DCM/TS_DCM ch3i-och2ch3-ts_6311+Gd_ch2cl2	Morán, Lucía	Gaussian; 16; AM64L-G16RevA.03	Geometry optimization TS	RB3LYP	6-311+G GENECP*	-205.886842697; Eh
30-Sep-2021	/DCM/TS_DCM ch3i-OTf-ts_6311+Gd_ch2lcl2	Morán, Lucía	Gaussian; 16; AM64L-G16RevA.03	Geometry optimization TS	RB3LYP	6-311+G GENECP*	-1013.09525341; Eh
30-Sep-2021	/DCM/TS_DCM ch3i-Ts-ts_6311+Gd_ch2lcl2	Morán, Lucía	Gaussian; 16; AM64L-G16RevA.03	Geometry optimization TS	RB3LYP	6-311+G GENECP*	-946.404173104; Eh
30-Sep-2021	/DCM/TS_DCM ch3nch33-br-ts_6311+Gd_ch2cl2	Morán, Lucía	Gaussian; 16; AM64L-G16RevA.03	Geometry optimization TS	RB3LYP	6-311+G GENECP*	-227.622401061; Eh
30-Sep-2021	/DCM/TS_DCM ch3nch33-cf3-ts_6311+Gd_ch2cl2	Morán, Lucía	Gaussian; 16; AM64L-G16RevA.03	Geometry optimization TS	RB3LYP	6-311+G(D)	-552.126315662; Eh
30-Sep-2021	/DCM/TS_DCM ch3nch33-cl-ts_6311+Gd_ch2cl2	Morán, Lucía	Gaussian; 16; AM64L-G16RevA.03	Geometry optimization TS	RB3LYP	6-311+G(D)	-674.673946478; Eh
30-Sep-2021	/DCM/TS_DCM ch3nch33-cn-ts_6311+Gd_ch2cl2	Morán, Lucía	Gaussian; 16; AM64L-G16RevA.03	Geometry optimization TS	RB3LYP	6-311+G(D)	-307.263958008; Eh
30-Sep-2021	/DCM/TS_DCM ch3nch33-f-ts_6311+Gd_ch2cl2	Morán, Lucía	Gaussian; 16; AM64L-G16RevA.03	Geometry optimization TS	RB3LYP	6-311+G(D)	-314.302105979; Eh
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

Showing results 12736 to 12755 of 63063 < previous next >