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Item hits:

Preview	Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy	Solv.	Vibr.	Orb.
	30-Sep-2021	/Water/adducts_water/add_ch3sch3 ch3sch3-cn_6311+Gd	Morán, Lucía	Gaussian; 16; AM64L-G16RevA.03	Geometry optimization Minimum	RB3LYP	6-311+G(D)	-571.053687307; Eh
	30-Sep-2021	/Water/adducts_water/add_ch3sch3 ch3sch3-f_6311+Gd	Morán, Lucía	Gaussian; 16; AM64L-G16RevA.03	Geometry optimization Minimum	RB3LYP	6-311+G(D)	-578.092130256; Eh
	22-Jun-2021	/FeN4C ch2oh	Prslja, Paulina	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-677.92188910; eV
	22-Jun-2021	/FeN4C cho	Prslja, Paulina	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-670.54558044; eV
	16-Feb-2021	/CO2-adsorption CO₂-ref-au-H2O-K-CO2-t-5950-fs	Dattila, Federico	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Single point	DFT	-	-1401.32019100; eV
	16-Feb-2021	/CO2-adsorption CO₂-ref-au-H2O-CO2-t-2982-fs	Dattila, Federico	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Single point	DFT	-	-1402.41613502; eV
	30-Sep-2021	/Water/adducts_water/add_ch3cn ch3cn-nch33_6311+Gd-1	Morán, Lucía	Gaussian; 16; AM64L-G16RevA.03	Geometry optimization Minimum	UB3LYP	6-311+G(D)	-307.331640764; Eh
	30-Sep-2021	/Water/adducts_water/add_ch3cn ch3cn_cl_6311+Gd	Morán, Lucía	Gaussian; 16; AM64L-G16RevA.03	Geometry optimization Minimum	RB3LYP	6-311+G(D)	-593.208183314; Eh
	30-Sep-2021	/Water/adducts_water/add_ch3cn ch3cn-f_6311+Gd	Morán, Lucía	Gaussian; 16; AM64L-G16RevA.03	Geometry optimization Minimum	RB3LYP	6-311+G(D)	-232.822370621; Eh
	30-Sep-2021	/Water/adducts_water/add_ch3cn ch3cn-cn_6311+Gd	Morán, Lucía	Gaussian; 16; AM64L-G16RevA.03	Geometry optimization Minimum	RB3LYP	6-311+G(D)	-225.791107585; Eh

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