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Preview	Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy	Solv.	Vibr.	Orb.
	13-Jul-2018	/B3LYPD3_calculations TS-3-OAc	Funes-Ardoiz, Ignacio	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RB3LYP	6-311++G**	-1737.98290065; Eh
	13-Jul-2018	/M06_calculations bh_c2	Funes-Ardoiz, Ignacio	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RM06	6-311++G**	-1816.18271037; Eh
	23-Jul-2018	/2butyne/Pd/100/8H C4H7NTtoC4H8trans	Navarro-Ruiz, Javier; Cornu, Damien	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Mar 19 2018 16:46:10) complex	Frequencies	DFT	-	-296.90571388; eV
	23-Jul-2018	/2butyne/Pd/100/8H C4H8cis	Navarro-Ruiz, Javier; Cornu, Damien	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Mar 19 2018 16:46:10) complex	Geometry optimization	DFT	-	-298.10666058; eV
	2-Aug-2018	MDsnap_trimer1_1320	Fako, Edvin	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Single point	DFT	-	-2222.74645596; eV
	22-Dec-2017	vac-Ot_Mo(IV)_3x3	Rellán, Marcos	vasp; 5.3.3; 18Dez12 (build Mar 2 2016 16:13:58) complex	Geometry optimization	-	-	-1075.89268020; eV
	22-Dec-2017	Vac-Ot_2xMo(V)-DOS	Rellán, Marcos	vasp; 5.3.3; 18Dez12 (build Jan 17 2013 15:17:09) complex	Single point	-	-	-1072.95355319; eV
	22-Dec-2017	clean-surface_3x2	Rellán, Marcos	vasp; 5.3.3; 18Dez12 (build Mar 2 2016 16:13:58) complex	Geometry optimization	-	-	-722.49658703; eV
	13-Jul-2018	/B3LYPD3_calculations c6-OAc	Funes-Ardoiz, Ignacio	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RB3LYP	6-311++G**	-1851.00326084; Eh
	13-Jul-2018	/B3LYPD3_calculations c6-yne	Funes-Ardoiz, Ignacio	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RB3LYP	6-311++G**	-1930.78657929; Eh

Results 12271-12280 of 104079 (Search time: 0.01 seconds).