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Showing results 12431 to 12450 of 63196 < previous next >

Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy
30-Sep-2021	/DCM/adducts_DCM/add_ch3i ch3i-cf3_6311+Gd	Morán, Lucía	Gaussian; 16; AM64L-G16RevA.03	Geometry optimization Minimum	RB3LYP	6-311+G GENECP*	-389.145880687; Eh
30-Sep-2021	/DCM/adducts_DCM/add_ch3i ch3i-cl_6311+Gd	Morán, Lucía	Gaussian; 16; AM64L-G16RevA.03	Geometry optimization Minimum	RB3LYP	6-311+G GENECP*	-511.716511041; Eh
30-Sep-2021	/DCM/adducts_DCM/add_ch3i ch3i-cn_6311+Gd	Morán, Lucía	Gaussian; 16; AM64L-G16RevA.03	Geometry optimization Minimum	RB3LYP	6-311+G GENECP*	-
30-Sep-2021	/DCM/adducts_DCM/add_ch3i ch3i-f_6311+Gd	Morán, Lucía	Gaussian; 16; AM64L-G16RevA.03	Geometry optimization Minimum	RB3LYP	6-311+G GENECP*	-151.332770985; Eh
30-Sep-2021	/DCM/adducts_DCM/add_ch3i ch3i-i_6311+Gd	Morán, Lucía	Gaussian; 16; AM64L-G16RevA.03	Geometry optimization Minimum	RB3LYP	6-311+G GENECP*	-62.8860611119; Eh
30-Sep-2021	/DCM/adducts_DCM/add_ch3i ch3i-ncch3_6311+Gdsp	Morán, Lucía	Gaussian; 16; AM64L-G16RevA.03	Single point Structure	RB3LYP	6-311+G GENECP*	-225.847225300; Eh
30-Sep-2021	/DCM/adducts_DCM/add_ch3i ch3i-nh2_6311+Gdsp	Morán, Lucía	Gaussian; 16; AM64L-G16RevA.03	Single point Structure	RB3LYP	6-311+G GENECP*	-107.344849760; Eh
30-Sep-2021	/DCM/adducts_DCM/add_ch3i ch3i-nhcho_6311+Gd_ch2cl2sp	Morán, Lucía	Gaussian; 16; AM64L-G16RevA.03	Single point Structure	RB3LYP	6-311+G GENECP*	-220.768882509; Eh
30-Sep-2021	/DCM/adducts_DCM/add_ch3i ch3i-och2ch3_6311+Gdsp	Morán, Lucía	Gaussian; 16; AM64L-G16RevA.03	Single point Structure	RB3LYP	6-311+G GENECP*	-205.888085559; Eh
30-Sep-2021	/DCM/adducts_DCM/add_ch3i ch3i-och3_6311+Gd	Morán, Lucía	Gaussian; 16; AM64L-G16RevA.03	Geometry optimization Minimum	RB3LYP	6-311+G GENECP*	-166.556703029; Eh
30-Sep-2021	/DCM/adducts_DCM/add_ch3i ch3i-oh_6311+Gd	Morán, Lucía	Gaussian; 16; AM64L-G16RevA.03	Geometry optimization Minimum	RB3LYP	6-311+G GENECP*	-127.244834841; Eh
30-Sep-2021	/DCM/adducts_DCM/add_ch3i ch3i-oTs_6311+Gd_ch2cl2	Morán, Lucía	Gaussian; 16; AM64L-G16RevA.03	Geometry optimization Minimum	RB3LYP	6-311+G GENECP*	-946.428103647; Eh
30-Sep-2021	/DCM/adducts_DCM/add_ch3i ch3i-sch2ch3_6311+Gd	Morán, Lucía	Gaussian; 16; AM64L-G16RevA.03	Geometry optimization Minimum	RB3LYP	6-311+G GENECP*	-528.898674177; Eh
30-Sep-2021	/DCM/adducts_DCM/add_ch3i ch3i-sch3_6311+Gd	Morán, Lucía	Gaussian; 16; AM64L-G16RevA.03	Geometry optimization Minimum	RB3LYP	6-311+G GENECP*	-489.571015860; Eh
30-Sep-2021	/DCM/adducts_DCM/add_ch3i ch3i-sh_6311+Gd	Morán, Lucía	Gaussian; 16; AM64L-G16RevA.03	Geometry optimization Minimum	RB3LYP	6-311+G GENECP*	-450.262541515; Eh
30-Sep-2021	/DCM/adducts_DCM/add_ch3i ch3i_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_ch3nch33 ch3nch33-br_6311+Gd_ch2cl2	Morán, Lucía	Gaussian; 16; AM64L-G16RevA.03	Geometry optimization Minimum	RB3LYP	6-311+G GENECP*	-
30-Sep-2021	/DCM/adducts_DCM/add_ch3nch33 ch3nch33-c6h5_6311+Gd_ch2cl2_1	Morán, Lucía	Gaussian; 16; AM64L-G16RevA.03	Geometry optimization Minimum	UB3LYP	6-311+G(D)	-446.076220060; Eh
30-Sep-2021	/DCM/adducts_DCM/add_ch3nch33 ch3nch33-cf3_6311+Gd_ch2cl2	Morán, Lucía	Gaussian; 16; AM64L-G16RevA.03	Geometry optimization Minimum	RB3LYP	6-311+G(D)	-552.153166717; Eh
30-Sep-2021	/DCM/adducts_DCM/add_ch3nch33 ch3nch33-cl_6311+Gd_ch2cl2-1	Morán, Lucía	Gaussian; 16; AM64L-G16RevA.03	Geometry optimization Minimum	RB3LYP	6-311+G(D)	-674.724146909; Eh

Showing results 12431 to 12450 of 63196 < previous next >