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Preview	Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy	Solv.	Vibr.	Orb.
	28-May-2022	/CuAg Cu(100)-3x3-Ag-3-CH-CO	Dattila, Federico	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-152.50551033; eV
	30-Jun-2020	i471112	García Muelas, Rodrigo	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-193.96258535; eV
	30-Jun-2020	i471204	García Muelas, Rodrigo	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-194.15509967; eV
	30-Jun-2020	i471201	García Muelas, Rodrigo	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-193.96507018; eV
	30-Nov-2022	/Oxygen-vacancies/x-ZnZrOx-slab/m-ZnZrOx-1vac/Zn-subsurf-m-ZnZrOx-1vac m6-m-ZnZrOx-vac-ss-8	Morales-Vidal, Jordi	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-431.08431240; eV
	30-Sep-2021	/Water/ch3-EG_LG_water ch3nch33_6311+Gd	Morán, Lucía	Gaussian; 16; AM64L-G16RevA.03	Geometry optimization Minimum	RB3LYP	6-311+G(D)	-214.312576730; Eh
	26-Jun-2020	NiFeNiO4_001_Fe_OH1	Chuong Nguyën, Huu	QuantumEspresso; 6.2; 13949:13950	Geometry optimization	PBE	Ultrasoft	-145733.295893; eV
	26-Jun-2020	NiFeNiO4_8_43_out3	Chuong Nguyën, Huu	QuantumEspresso; 6.2; 13949:13950	Geometry optimization	PBE	Ultrasoft	-116252.978606; eV
	26-Jun-2020	FeFeNi_Ovac	Chuong Nguyën, Huu	QuantumEspresso; 6.2; 13949:13950	Geometry optimization	PBE	Ultrasoft	-144847.189531; eV
	18-Feb-2021	/DiMethylSulfoxide tBuOH	Garay Ruiz, Diego	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RwB97XD	6-311G(D,P)	-233.677246055; Eh

Results 16951-16960 of 103542 (Search time: 0.011 seconds).