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Preview	Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy	Solv.	Vibr.	Orb.
	23-Jul-2018	/1butene/Ni/100/1H C4H10T	Navarro-Ruiz, Javier; Cornu, Damien	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Mar 19 2018 16:46:10) complex	Geometry optimization	DFT	-	-277.99057941; eV
	23-Jul-2018	/1butene/Ni/100/1H C4H8toC4H9NT	Navarro-Ruiz, Javier; Cornu, Damien	vasp; 5.3.3; 18Dez12 (build Apr 2 2013 14:53:31) complex	Frequencies	DFT	-	-273.67131568; eV
	23-Jul-2018	/1butene/Ni/100/1H C4H8	Navarro-Ruiz, Javier; Cornu, Damien	vasp; 5.3.3; 18Dez12 (build Apr 2 2013 14:53:31) complex	Geometry optimization	DFT	-	-274.19089536; eV
	8-Nov-2018	/water/complexes aq-ncswco5	Besora, Maria	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RB3LYP	6-31+g; sdd*	-1125.1531729; Eh
	3-Aug-2018	Cu(100)-S-HCOO-bi	García Muelas, Rodrigo	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex	Geometry optimization	DFT	-	-353.03797813; eV
	3-Aug-2018	Cu(100)-Se-Clean	García Muelas, Rodrigo	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-326.10688910; eV
	3-Aug-2018	Cu(100)-Se-O	García Muelas, Rodrigo	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-333.07604103; eV
	3-Aug-2018	Cu(100)-Se-H	García Muelas, Rodrigo	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-329.68847812; eV
	3-Aug-2018	Cu(100)-S-XCOOH	García Muelas, Rodrigo	vasp; 5.3.3; 18Dez12 (build Jan 17 2013 15:17:09) complex	Geometry optimization	DFT	-	-352.24728928; eV
	3-Aug-2018	Cu(100)-S-COOH	García Muelas, Rodrigo	vasp; 5.3.3; 18Dez12 (build Jan 17 2013 15:17:09) complex	Geometry optimization	DFT	-	-352.91445415; eV

Results 13331-13340 of 104583 (Search time: 0.011 seconds).