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Preview	Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy	Solv.	Vibr.	Orb.
	24-Jan-2020	/opt/Co/CH2 fcc	Garcia, Sergio Pablo	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Single point	DFT	-	-260.44172914; eV
	24-Jan-2020	/opt/Co/CBr top	Garcia, Sergio Pablo	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Single point	DFT	-	-253.61076756; eV
	26-Jun-2020	NiFeNiO4_vc_001_2_Fe_O1	Chuong Nguyën, Huu	QuantumEspresso; 6.1; 13369	Geometry optimization	PBE	Ultrasoft	-145715.799598; eV
	5-May-2020	4R-red-COOH-site-3	Dattila, Federico	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:31:20) gamma-only	Geometry optimization	DFT	-	-1868.40935682; eV
	26-Jun-2020	NiFeNiO4_8_36	Chuong Nguyën, Huu	QuantumEspresso; 6.2; 13949:13950	Geometry optimization	PBE	Ultrasoft	-116253.866685; eV
	26-Jun-2020	cube_001_4nOH1	Chuong Nguyën, Huu	QuantumEspresso; 6.1; 13369	Geometry optimization	PBE	Ultrasoft	-163441.800094; eV
	18-Feb-2021	/DiMethylSulfoxide Reactive_Complex	Garay Ruiz, Diego	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RwB97XD	6-311G(D,P)	-670.407015241; Eh
	19-Jan-2022	/benchmark-defects-OH 1OH-doped-Ni(100)-3x3-OCCH	Dattila, Federico	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex	Geometry optimization	DFT	-	-404.35774834; eV
	27-Jun-2023	E-A3	García-Padilla, Eduardo	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RB3LYP	6-31G SDD GENECP*	-1670.91763541; Eh
	30-Sep-2021	/Water/adducts_water/add_ch3f ch3f-Ts_6311+Gd	Morán, Lucía	Gaussian; 16; AM64L-G16RevA.03	Geometry optimization Minimum	RB3LYP	6-311+G(D)	-1034.91985370; Eh

Results 16891-16900 of 103542 (Search time: 0.011 seconds).