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Item hits:

Preview	Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy	Solv.	Vibr.	Orb.
	16-Feb-2021	/CO2-adsorption CO₂-ref-au-H2O-CO2-t-2980-fs	Dattila, Federico	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Single point	DFT	-	-1402.44468467; eV
	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-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-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-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-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-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-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-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_ch3br ch3br-br_6311+Gd	Morán, Lucía	Gaussian; 16; AM64L-G16RevA.03	Geometry optimization Minimum	RB3LYP	6-311+G GENECP*	-66.4474493896; Eh

Results 58771-58780 of 104126 (Search time: 0.035 seconds).