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Item hits:

Preview	Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy	Solv.	Vibr.	Orb.
	22-Feb-2021	hdin_nco	Chuong Nguyën, Huu	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-644.70917275; eV
	2-Mar-2021	/Tungsten/W7O24_1H W7O24_1H	Petrus, Enric	ADF; 2019	Geometry optimization	PBE	TZP	-10.54220033; Eh
	30-Sep-2021	/Water/TS_water ch3hcooo-br-ts_6311+Gd	Morán, Lucía	Gaussian; 16; AM64L-G16RevA.03	Geometry optimization TS	RB3LYP	6-311+G GENECP*	-317.602465031; Eh
	30-Sep-2021	/Water/TS_water ch3hcooo-sch3-ts_6311+Gd	Morán, Lucía	Gaussian; 16; AM64L-G16RevA.03	Geometry optimization TS	RB3LYP	6-311+G(D)	-742.528505114; Eh
	22-Feb-2021	hh_nch2oh	Chuong Nguyën, Huu	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-660.20784792; eV
	22-Feb-2021	hh_nch1oh	Chuong Nguyën, Huu	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-655.82702826; eV
	22-Feb-2021	hh_frq_nch1o	Chuong Nguyën, Huu	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Frequencies	DFT	-	-652.94393025; eV
	22-Feb-2021	hh_frq_nch1oh	Chuong Nguyën, Huu	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Frequencies	DFT	-	-655.83043599; eV
	22-Feb-2021	hh_nch1	Chuong Nguyën, Huu	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-644.59308675; eV
	22-Feb-2021	hh_frq_nch1	Chuong Nguyën, Huu	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Frequencies	DFT	-	-644.61741316; eV

Results 57761-57770 of 104126 (Search time: 0.036 seconds).