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Preview	Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy	Solv.	Vibr.	Orb.
	9-Nov-2018	/vacuum/complexes osnme3	Besora, Maria	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RB3LYP	6-31+g; sdd*	-198.369391920; Eh
	9-Nov-2018	/vacuum/complexes ohincl2	Besora, Maria	Gaussian; 09; EM64L-G09RevD.01	Single point TS	RB3LYP	6-31+g; sdd*	-998.238716723; Eh
	9-Nov-2018	/vacuum/complexes oznnh3	Besora, Maria	Gaussian; 09; EM64L-G09RevD.01	Single point TS	RB3LYP	6-31+g; sdd*	-358.880691531; Eh
	3-Aug-2018	Cu(111)-HCOO-mono	García Muelas, Rodrigo	vasp; 5.3.3; 18Dez12 (build Jan 17 2013 15:17:09) complex	Geometry optimization	DFT	-	-155.46069881; eV
	3-Aug-2018	Cu(111)-H₂O	García Muelas, Rodrigo	vasp; 5.3.3; 18Dez12 (build Jan 17 2013 15:17:09) complex	Geometry optimization	DFT	-	-143.00693092; eV
	3-Aug-2018	Cu(111)-H	García Muelas, Rodrigo	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-132.21798857; eV
	3-Aug-2018	Cu(111)-CO	García Muelas, Rodrigo	vasp; 5.3.3; 18Dez12 (build Jan 17 2013 15:17:09) complex	Geometry optimization	DFT	-	-144.17366680; eV
	3-Aug-2018	Cu(111)-OH	García Muelas, Rodrigo	vasp; 5.3.3; 18Dez12 (build Jan 17 2013 15:17:09) complex	Geometry optimization	DFT	-	-139.24356178; eV
	3-Aug-2018	Cu(111)-O	García Muelas, Rodrigo	vasp; 5.3.3; 18Dez12 (build Jan 17 2013 15:17:09) complex	Geometry optimization	DFT	-	-135.12051805; eV
	23-Jul-2018	/cis2butene/Ni/100/8H C4H9NT	Navarro-Ruiz, Javier; Cornu, Damien	vasp; 5.3.3; 18Dez12 (build Apr 2 2013 14:53:31) complex	Geometry optimization	DFT	-	-301.14897614; eV

Results 21701-21710 of 103542 (Search time: 0.013 seconds).