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Item hits:

Preview	Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy	Solv.	Vibr.	Orb.
	23-Jul-2018	/2butyne/Pd/100/8H C4H7NTtoC4H8cis	Navarro-Ruiz, Javier; Cornu, Damien	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Mar 19 2018 16:46:10) complex	Frequencies	DFT	-	-296.89202752; eV
	23-Jul-2018	/2butyne/Pd/111/1H C4H6toC4H7NT	Navarro-Ruiz, Javier; Cornu, Damien	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Mar 19 2018 16:46:10) complex	Frequencies	DFT	-	-299.86645125; eV
	23-Jul-2018	/2butyne/Pd/111/1H C4H7NT	Navarro-Ruiz, Javier; Cornu, Damien	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Mar 19 2018 16:46:10) complex	Geometry optimization	DFT	-	-300.43150628; eV
	23-Jul-2018	/2butyne/Pd/111/1H C4H8cis	Navarro-Ruiz, Javier; Cornu, Damien	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Mar 19 2018 16:46:10) complex	Geometry optimization	DFT	-	-304.73587042; eV
	22-Dec-2017	vac-Ot_2xMo(V)_2x3	Rellán, Marcos	vasp; 5.3.3; 18Dez12 (build Mar 2 2016 16:13:58) complex	Geometry optimization	-	-	-713.10642456; eV
	22-Dec-2017	vac-Ot_Mo(IV)-DOS	Rellán, Marcos	vasp; 5.3.3; 18Dez12 (build Jan 17 2013 15:17:09) complex	Single point	-	-	-1072.94702637; eV
	13-Jul-2018	/M06_calculations bh_c5_O2_S	Funes-Ardoiz, Ignacio	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RM06	6-311++G**	-1620.81830543; Eh
	13-Jul-2018	/M06_calculations bh_c6_OAc	Funes-Ardoiz, Ignacio	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RM06	6-311++G**	-1849.89455481; Eh
	13-Jul-2018	/M06_calculations bh_int7	Funes-Ardoiz, Ignacio	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RM06	6-311++G**	-2750.38801372; Eh
	13-Jul-2018	/M06_calculations bh_c9	Funes-Ardoiz, Ignacio	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RM06	6-311++G**	-1778.04033049; Eh

Results 12291-12300 of 104079 (Search time: 0.009 seconds).