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Preview	Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy	Solv.	Vibr.	Orb.
	8-May-2017	Pd-9-07	García Muelas, Rodrigo	vasp; 5.3.3; 18Dez12 (build Jan 17 2013 15:17:09) complex	Geometry optimization	-	-	-267.63278170; eV
	19-Sep-2018	/0_electrons/1_H+/W2O2S8H B3	Bandeira, Nuno	ADF; 2017	Geometry optimization TS	DFT	TZ2P	-2.96374772; Eh
	8-Nov-2018	/water/complexes aq-fenilomepdhph32	Besora, Maria	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RB3LYP	6-31+g; sdd*	-1161.0377374; Eh
	8-Nov-2018	/water/complexes aq-fenilomeoso3	Besora, Maria	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RB3LYP	6-31+g; sdd*	-662.3646322; Eh
	23-Aug-2018	/ni3p2_ni2p/ts_methyl_but_ol c2h4+2h	Li, Qiang	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-730.77398477; eV
	31-Aug-2016	32-E	Kuniyil, Rositha	Gaussian; 09; EM64L-G09RevA.02	Geometry optimization Minimum	RB97D	6-31G(d)	-980.222157615; Eh
	23-Aug-2018	/ni3p2_ni2p/ts_c2h2 c2h5+h_1	Li, Qiang	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-673.58809885; eV
	12-Feb-2019	sa-AgCd-0111	García Muelas, Rodrigo	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex	Geometry optimization	DFT	-	-134.28000710; eV
	8-May-2017	Pt-4-39	García Muelas, Rodrigo	vasp; 5.3.3; 18Dez12 (build Jan 30 2013 18:03:31) complex	Geometry optimization	-	-	-323.24303871; eV
	23-Jul-2018	/1butyne/Pd/111/1H C4H7T+HtoC4H8T	Navarro-Ruiz, Javier; Cornu, Damien	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Mar 19 2018 16:46:10) complex	Frequencies	DFT	-	-303.52166160; eV

Results 11841-11850 of 104079 (Search time: 0.009 seconds).