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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_frq_ncooh	Chuong Nguyën, Huu	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Frequencies	DFT	-	-650.51097594; eV
	22-Feb-2021	clean_nco	Chuong Nguyën, Huu	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-640.44509054; eV
	30-Sep-2021	/Water/TS_water ch3c6h5-nch33-ts_6311+Gd	Morán, Lucía	Gaussian; 16; AM64L-G16RevA.03	Geometry optimization TS	RB3LYP	6-311+G(D)	-446.042276898; Eh
	30-Sep-2021	/Water/TS_water ch3c6h5-cn-ts_6311+Gd	Morán, Lucía	Gaussian; 16; AM64L-G16RevA.03	Geometry optimization TS	RB3LYP	6-311+G(D)	-364.497815407; Eh
	30-Sep-2021	/Water/TS_water ch3c6h5-c6h5-ts_6311+Gd	Morán, Lucía	Gaussian; 16; AM64L-G16RevA.03	Geometry optimization TS	RB3LYP	6-311+G(D)	-503.291291946; Eh
	27-Jul-2021	Nb6O19_2H	Petrus, Enric	ADF; 2019	Geometry optimization	PBE	TZP	-8.99111772; Eh
	22-Feb-2021	clean_frq_nch1oh	Chuong Nguyën, Huu	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Frequencies	DFT	-	-648.72764129; eV
	22-Feb-2021	clean_nch4	Chuong Nguyën, Huu	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-647.00594497; eV
	22-Feb-2021	clean_ncoh	Chuong Nguyën, Huu	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-644.70972878; eV
	22-Feb-2021	clean_frq_ncoh	Chuong Nguyën, Huu	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Frequencies	DFT	-	-644.70992084; eV

Results 57301-57310 of 104126 (Search time: 0.034 seconds).