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Showing results 12795 to 12814 of 63063 < previous next >

Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy
30-Sep-2021	/DCM/TS_DCM ch3och2ch3-och3-ts_6311+Gd_ch2cl2	Morán, Lucía	Gaussian; 16; AM64L-G16RevA.03	Geometry optimization TS	RB3LYP	6-311+G(D)	-309.605621232; Eh
30-Sep-2021	/DCM/TS_DCM ch3och2ch3-oh-ts_6311+Gd_ch2cl2	Morán, Lucía	Gaussian; 16; AM64L-G16RevA.03	Geometry optimization TS	RB3LYP	6-311+G(D)	-270.291452245; Eh
30-Sep-2021	/DCM/TS_DCM ch3och2ch3-OTf-ts_6311+Gd_ch2cl2	Morán, Lucía	Gaussian; 16; AM64L-G16RevA.03	Geometry optimization TS	RB3LYP	6-311+G(D)	-1156.11828141; Eh
30-Sep-2021	/DCM/TS_DCM ch3och2ch3-Ts-ts_6311+Gd_ch2cl2	Morán, Lucía	Gaussian; 16; AM64L-G16RevA.03	Geometry optimization TS	RB3LYP	6-311+G(D)	-1089.43286264; Eh
30-Sep-2021	/DCM/TS_DCM ch3och3-i-ts_6311+Gd	Morán, Lucía	Gaussian; 16; AM64L-G16RevA.03	Geometry optimization TS	RB3LYP	6-311+G GENECP*	-166.556084259; Eh
30-Sep-2021	/DCM/TS_DCM ch3och3-och3-ts_6311+Gd	Morán, Lucía	Gaussian; 16; AM64L-G16RevA.03	Geometry optimization TS	RB3LYP	6-311+G(D)	-270.275281152; Eh
30-Sep-2021	/DCM/TS_DCM ch3och3-oh-ts_6311+Gd	Morán, Lucía	Gaussian; 16; AM64L-G16RevA.03	Geometry optimization TS	RB3LYP	6-311+G(D)	-230.961054971; Eh
30-Sep-2021	/DCM/TS_DCM ch3och3-OTf-ts_6311+Gd_ch2cl2	Morán, Lucía	Gaussian; 16; AM64L-G16RevA.03	Geometry optimization TS	RB3LYP	6-311+G(D)	-1116.78729240; Eh
30-Sep-2021	/DCM/TS_DCM ch3och3-seh-ts_6311+Gd	Morán, Lucía	Gaussian; 16; AM64L-G16RevA.03	Geometry optimization TS	RB3LYP	6-311+G(D)	-2557.29659114; Eh
30-Sep-2021	/DCM/TS_DCM ch3och3-sh-ts_6311+Gd	Morán, Lucía	Gaussian; 16; AM64L-G16RevA.03	Geometry optimization TS	RB3LYP	6-311+G(D)	-553.958626119; Eh
30-Sep-2021	/DCM/TS_DCM ch3och3-Ts-ts_6311+Gd_ch2cl2	Morán, Lucía	Gaussian; 16; AM64L-G16RevA.03	Geometry optimization TS	RB3LYP	6-311+G(D)	-1050.10209088; Eh
30-Sep-2021	/DCM/TS_DCM ch3oh-cl-ts_6311+Gd	Morán, Lucía	Gaussian; 16; AM64L-G16RevA.03	Geometry optimization TS	RB3LYP	6-311+G(D)	-576.082075995; Eh
30-Sep-2021	/DCM/TS_DCM ch3oh-i-ts_6311+Gd	Morán, Lucía	Gaussian; 16; AM64L-G16RevA.03	Geometry optimization TS	RB3LYP	6-311+G GENECP*	-127.243816232; Eh
30-Sep-2021	/DCM/TS_DCM ch3oh-oh-ts_6311+Gd	Morán, Lucía	Gaussian; 16; AM64L-G16RevA.03	Geometry optimization TS	RB3LYP	6-311+G(D)	-191.646679773; Eh
30-Sep-2021	/DCM/TS_DCM ch3oh-OTf-ts_6311+Gd_ch2cl2	Morán, Lucía	Gaussian; 16; AM64L-G16RevA.03	Geometry optimization TS	RB3LYP	6-311+G(D)	-1077.47508764; Eh
30-Sep-2021	/DCM/TS_DCM ch3oh-Ts-ts_6311+Gd_ch2cl2	Morán, Lucía	Gaussian; 16; AM64L-G16RevA.03	Geometry optimization TS	RB3LYP	6-311+G(D)	-1010.78919977; Eh
30-Sep-2021	/DCM/TS_DCM ch3ooh-br-ts_6311+Gd_ch2cl2	Morán, Lucía	Gaussian; 16; AM64L-G16RevA.03	Geometry optimization TS	RB3LYP	6-311+G GENECP*	-204.195970933; Eh
30-Sep-2021	/DCM/TS_DCM ch3ooh-c6h5-ts_6311+Gd_ch2cl2	Morán, Lucía	Gaussian; 16; AM64L-G16RevA.03	Geometry optimization TS	RB3LYP	6-311+G(D)	-422.637413185; Eh
30-Sep-2021	/DCM/TS_DCM ch3ooh-cf3-ts_6311+Gd_ch2cl2	Morán, Lucía	Gaussian; 16; AM64L-G16RevA.03	Geometry optimization TS	RB3LYP	6-311+G(D)	-528.709804195; Eh
30-Sep-2021	/DCM/TS_DCM ch3ooh-cl-ts_6311+Gd_ch2cl2	Morán, Lucía	Gaussian; 16; AM64L-G16RevA.03	Geometry optimization TS	RB3LYP	6-311+G(D)	-651.247343368; Eh

Showing results 12795 to 12814 of 63063 < previous next >