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Item hits:

Preview	Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy	Solv.	Vibr.	Orb.
	26-Jun-2020	c5_Fe_OH1	Chuong Nguyën, Huu	QuantumEspresso; 6.2; 13949:13950	Geometry optimization	PBE	Ultrasoft	-194147.001359; eV
	30-Sep-2021	/Water/adducts_water/add_ch3i ch3i-nch33_6311+Gd	Morán, Lucía	Gaussian; 16; AM64L-G16RevA.03	Geometry optimization Minimum	RB3LYP	6-311+G GENECP*	-225.845494869; Eh
	30-Sep-2021	/Water/adducts_water/add_ch3oh ch3oh-c6h5_6311+Gd	Morán, Lucía	Gaussian; 16; AM64L-G16RevA.03	Geometry optimization Minimum	RB3LYP	6-311+G(D)	-347.520964419; Eh
	30-Sep-2021	/Water/adducts_water/add_ch3oh ch3oh-och3_6311+Gd	Morán, Lucía	Gaussian; 16; AM64L-G16RevA.03	Geometry optimization Structure	RB3LYP	6-311+G(D)	-231.037752072; Eh
	30-Sep-2021	/Water/adducts_water/add_ch3oh ch3oh-cf3_6311+Gd	Morán, Lucía	Gaussian; 16; AM64L-G16RevA.03	Geometry optimization Minimum	RB3LYP	6-311+G(D)	-453.601388381; Eh
	30-Sep-2021	/Water/adducts_water/add_ch3i ch3i-nhcho_6311+Gd	Morán, Lucía	Gaussian; 16; AM64L-G16RevA.03	Geometry optimization Minimum	RB3LYP	6-311+G GENECP*	-220.789452724; Eh
	30-Sep-2021	/Water/adducts_water/add_ch3och3 ch3och3-br_6311+Gd	Morán, Lucía	Gaussian; 16; AM64L-G16RevA.03	Geometry optimization Minimum	RB3LYP	6-311+G GENECP*	-168.423914208; Eh
	30-Sep-2021	/Water/adducts_water/add_ch3oh ch3oh-nhcho_6311+Gd	Morán, Lucía	Gaussian; 16; AM64L-G16RevA.03	Geometry optimization Minimum	RB3LYP	6-311+G(D)	-285.239882535; Eh
	30-Sep-2021	/Water/adducts_water/add_ch3oh ch3oh-cn_6311+Gd	Morán, Lucía	Gaussian; 16; AM64L-G16RevA.03	Geometry optimization Minimum	RB3LYP	6-311+G(D)	-208.755800701; Eh
	30-Sep-2021	/Water/adducts_water/add_ch3oh ch3oh-oh_6311+Gd	Morán, Lucía	Gaussian; 16; AM64L-G16RevA.03	Geometry optimization Minimum	RB3LYP	6-311+G(D)	-191.736794693; Eh

Results 58221-58230 of 104126 (Search time: 0.04 seconds).