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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_ch3sh ch3sh-sch3ch2_6311+Gd	Morán, Lucía	Gaussian; 16; AM64L-G16RevA.03	Geometry optimization Minimum	RB3LYP	6-311+G(D)	-916.325127551; Eh
	30-Sep-2021	/Water/adducts_water/add_ch3sh ch3sh-c6h5_6311+Gd	Morán, Lucía	Gaussian; 16; AM64L-G16RevA.03	Geometry optimization Minimum	RB3LYP	6-311+G(D)	-670.494407894; Eh
	30-Sep-2021	/Water/adducts_water/add_ch3sch3 ch3sch3-cf3_6311+Gd	Morán, Lucía	Gaussian; 16; AM64L-G16RevA.03	Geometry optimization Minimum	RB3LYP	6-311+G(D)	-815.898735642; Eh
	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
	30-Sep-2021	/Water/adducts_water/add_ch3sh ch3sh-nh2_6311+Gd	Morán, Lucía	Gaussian; 16; AM64L-G16RevA.03	Geometry optimization Minimum	RB3LYP	6-311+G(D)	-
	22-Jun-2021	/FeN4C cooh	Prslja, Paulina	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex	Geometry optimization	DFT	-	-677.82354681; 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-CO2-t-2983-fs	Dattila, Federico	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Single point	DFT	-	-1402.17333994; eV
	29-Nov-2021	/Lattice-incorporations/Bulk Au-TP	Morales-Vidal, Jordi	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-442.52958130; eV

Results 58061-58070 of 104126 (Search time: 0.034 seconds).