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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/Br fcc	Garcia, Sergio Pablo	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Single point	DFT	-	-245.30660813; eV
	8-Jun-2020	/PU1_methoxycarbonylation PU1_ads	Rellán, Marcos	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex	Geometry optimization	DFT	-	-2011.08083777; eV
	24-Jan-2020	/opt/Co/CH2Br2 top	Garcia, Sergio Pablo	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Single point	DFT	-	-266.12349088; eV
	9-Jun-2020	/Methylations 2,4-TDAdiss+DMCdiss	Rellán, Marcos	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex	Geometry optimization	DFT	-	-1335.39573171; eV
	24-Jan-2020	/opt/Co/CH2 top	Garcia, Sergio Pablo	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Single point	DFT	-	-261.08311552; eV
	24-Jan-2020	/opt/Co/CBr fcc	Garcia, Sergio Pablo	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Single point	DFT	-	-256.67551403; eV
	24-Jan-2020	/opt/Co/CH hcp	Garcia, Sergio Pablo	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Single point	DFT	-	-258.45544354; eV
	26-Jun-2020	NiFeNiO4_vc_001_2_Fe_OOH1	Chuong Nguyën, Huu	QuantumEspresso; 6.2; 13949:13950	Geometry optimization	PBE	Ultrasoft	-146169.023958; eV
	26-Jun-2020	NiFeNiO4_001_Ni_OOH1	Chuong Nguyën, Huu	QuantumEspresso; 6.1; 13369	Geometry optimization	PBE	Ultrasoft	-146169.889221; eV
	5-May-2020	6L-red-CO3-site-10	Dattila, Federico	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:31:20) gamma-only	Geometry optimization	DFT	-	-1852.53925249; eV

Results 16841-16850 of 103542 (Search time: 0.011 seconds).