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Preview	Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy	Solv.	Vibr.	Orb.
	22-Feb-2021	clean_ncoo	Chuong Nguyën, Huu	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-646.04066062; eV
	22-Feb-2021	clean_frq_ncoo	Chuong Nguyën, Huu	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Frequencies	DFT	-	-646.04065360; eV
	22-Feb-2021	surface_frq_hdin	Chuong Nguyën, Huu	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Frequencies	DFT	-	-627.95430893; eV
	30-Sep-2021	/Water/TS_water ch3hcooo-cf3-ts_6311+Gd	Morán, Lucía	Gaussian; 16; AM64L-G16RevA.03	Geometry optimization TS	RB3LYP	6-311+G(D)	-642.105199149; Eh
	30-Sep-2021	/Water/TS_water ch3hcooo-oTs-ts_6311+Gd	Morán, Lucía	Gaussian; 16; AM64L-G16RevA.03	Geometry optimization TS	RB3LYP	6-311+G(D)	-1199.36517412; Eh
	30-Sep-2021	/Water/TS_water ch3hcooo-oh-ts_6311+Gd	Morán, Lucía	Gaussian; 16; AM64L-G16RevA.03	Geometry optimization TS	RB3LYP	6-311+G(D)	-380.230858782; Eh
	27-Jul-2021	Nb6O19_1H	Petrus, Enric	ADF; 2019	Geometry optimization	PBE	TZP	-8.95366299; Eh
	27-Jul-2021	Nb5O16_0H	Petrus, Enric	ADF; 2019	Geometry optimization	PBE	TZP	-7.44426849; Eh
	22-Feb-2021	clean_nch1oh	Chuong Nguyën, Huu	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-648.72598014; eV
	22-Feb-2021	clean_ncooh	Chuong Nguyën, Huu	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-650.50098639; eV

Results 57291-57300 of 104126 (Search time: 0.036 seconds).