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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_ch3br ch3br-cf3_6311+Gd	Morán, Lucía	Gaussian; 16; AM64L-G16RevA.03	Geometry optimization Minimum	RB3LYP	6-311+G GENECP*	-390.935781326; Eh
	27-Jun-2023	Z-C3	García-Padilla, Eduardo	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RB3LYP	6-31G SDD GENECP*	-1556.38289724; Eh
	30-Sep-2021	/Water/adducts_water/add_ch3br ch3br-i_6311+Gd	Morán, Lucía	Gaussian; 16; AM64L-G16RevA.03	Geometry optimization Minimum	RB3LYP	6-311+G GENECP*	-64.6804865772; Eh
	20-Feb-2024	/MASnX3/MASnBr3/Orthorhombic PBEsol-SOC-HSE06	Echeverria, Carlos	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Sep 29 2021 13:38:42) complex	Single point	DFT	-	-127.91612097; eV
	5-May-2020	4T-red-Clean	Dattila, Federico	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:55:02) gamma-only	Geometry optimization	DFT	-	-1841.13990283; eV
	30-Sep-2021	/Water/adducts_water/add_ch3br ch3br-och2ch3_6311+Gd	Morán, Lucía	Gaussian; 16; AM64L-G16RevA.03	Geometry optimization Minimum	RB3LYP	6-311+G GENECP*	-207.702953707; Eh
	30-Sep-2021	/Water/adducts_water/add_ch3br ch3br-nch33_6311+Gd	Morán, Lucía	Gaussian; 16; AM64L-G16RevA.03	Geometry optimization Minimum	RB3LYP	6-311+G GENECP*	-227.630151881; Eh
	30-Sep-2021	/Water/adducts_water/add_ch3br ch3br-oTs_6311+Gd	Morán, Lucía	Gaussian; 16; AM64L-G16RevA.03	Geometry optimization Minimum	RB3LYP	6-311+G GENECP*	-948.228579865; Eh
	30-Sep-2021	/Water/adducts_water/add_ch3br ch3br-och3_6311+Gd	Morán, Lucía	Gaussian; 16; AM64L-G16RevA.03	Geometry optimization Minimum	RB3LYP	6-311+G GENECP*	-168.374031243; Eh
	30-Sep-2021	/Water/adducts_water/add_ch3cl ch3cl-Ts_6311+Gd	Morán, Lucía	Gaussian; 16; AM64L-G16RevA.03	Geometry optimization Minimum	RB3LYP	6-311+G(D)	-1395.28066096; Eh

Results 16811-16820 of 103542 (Search time: 0.011 seconds).