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Preview	Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy	Solv.	Vibr.	Orb.
	29-Nov-2021	/Lattice-incorporations/Subsurface Ru-6	Morales-Vidal, Jordi	vasp; 5.4.1; 05Feb16 (build Jul 31 2017 15:54:50) complex	Geometry optimization	DFT	-	-1098.48452992; eV
	5-May-2020	4R-ox-final	Dattila, Federico	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:55:02) gamma-only	Geometry optimization	DFT	-	-1916.49314594; eV
	26-Jun-2020	c00001	Chuong Nguyën, Huu	QuantumEspresso; 6.1; 13369	Geometry optimization	PBE	Ultrasoft	-129138.535118; eV
	31-Jan-2020	Fe-i-IFe-s	Ruiz, Andrea	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex	Geometry optimization	DFT	-	-1914.27864120; eV
	31-Jan-2020	CuI-i	Ruiz, Andrea	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex	Geometry optimization	DFT	-	-1902.08133215; eV
	19-Jan-2022	/benchmark-defects-OH 2OH-doped-Ni(100)-3x3-Clean	Dattila, Federico	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-384.99468414; eV
	19-Jan-2022	/benchmark-defects-OH 1OH-doped-Ni(100)-3x3-Clean	Dattila, Federico	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-375.87021452; eV
	18-Feb-2021	/Formamide Py	Garay Ruiz, Diego	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RwB97XD	6-311G(D,P)	-248.257332869; Eh
	30-Sep-2021	/Water/EG_LG_water sch3_6311+Gd	Morán, Lucía	Gaussian; 16; AM64L-G16RevA.03	Geometry optimization Minimum	RB3LYP	6-311+G(D)	-438.260303646; Eh
	30-Sep-2021	/Water/EG_LG_water och3_6311+Gd	Morán, Lucía	Gaussian; 16; AM64L-G16RevA.03	Geometry optimization Minimum	RB3LYP	6-311+G(D)	-115.272468503; Eh

Results 17441-17450 of 103529 (Search time: 0.01 seconds).