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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_freq/Ni/CH3Br hcp	Garcia, Sergio Pablo	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Frequencies	DFT	-	-206.28629307; eV
	24-Jan-2020	/opt_freq/Ni/CH3Br bri	Garcia, Sergio Pablo	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Frequencies	DFT	-	-206.51680715; eV
	24-Jan-2020	/opt_freq/Ir/CHBr fcc	Garcia, Sergio Pablo	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Frequencies	DFT	-	-297.61167472; eV
	24-Jan-2020	/opt_freq/Ni/CBr hcp	Garcia, Sergio Pablo	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Frequencies	DFT	-	-195.52320914; eV
	5-May-2020	4R-red-initial	Dattila, Federico	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:31:20) gamma-only	Geometry optimization	DFT	-	-1805.59627639; eV
	26-Jun-2020	c00010	Chuong Nguyën, Huu	QuantumEspresso; 6.1; 13369	Geometry optimization	PBE	Ultrasoft	-129138.497344; eV
	26-Jun-2020	c00009	Chuong Nguyën, Huu	QuantumEspresso; 6.1; 13369	Geometry optimization	PBE	Ultrasoft	-129138.490509; eV
	26-Jun-2020	c00008	Chuong Nguyën, Huu	QuantumEspresso; 6.1; 13369	Geometry optimization	PBE	Ultrasoft	-129138.550664; eV
	29-Sep-2025	/Single-points/HSE-13-111kp/Pristine slab-m-zro2	Morales-Vidal, Jordi	vasp; 6.4.2; 20Jul23 (build Jun 12 2024 14:44:05) gamma-only	Single point	DFT	-	-2121.85419556; eV
	19-Jan-2022	/benchmark-defects-OH 3OH-doped-Ni(100)-3x3-CH2	Dattila, Federico	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex	Geometry optimization	DFT	-	-410.12146130; eV

Results 17041-17050 of 103542 (Search time: 0.013 seconds).