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Item hits:

Preview	Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy	Solv.	Vibr.	Orb.
	3-Aug-2018	Cu(211)-Te-SH	García Muelas, Rodrigo	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex	Geometry optimization	DFT	-	-146.75770274; eV
	8-Nov-2018	/water/complexes aq-cnpdph3	Besora, Maria	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RB3LYP	6-31+g; sdd*	-564.1180302; Eh
	22-Jun-2018	/Vacancy_formation TS_H2_OtH+ObH	Rellán, Marcos	vasp; 5.3.3; 18Dez12 (build Apr 2 2013 14:53:31) complex	Geometry optimization	PBE+U	-	-1088.96269506; eV
	22-Jun-2018	/Propanone_2Propanol TS_Propanone_2propanol	Rellán, Marcos	vasp; 5.3.3; 18Dez12 (build Mar 2 2016 16:13:58) complex	Improved Dimer Method	PBE+U	-	-1139.95583936; eV
	22-Jun-2018	/Propanal_1Propanol TS_1propanol_1propanolH	Rellán, Marcos	vasp; 5.3.5; 31Mar14 (build May 07 2014 16:01:45) complex	Geometry optimization	PBE+U	-	-1140.64159071; eV
	22-Jun-2018	/Gly_13Enol TS_GlyHb_Glyb	Rellán, Marcos	vasp; 5.3.5; 31Mar14 (build May 07 2014 16:01:45) complex	Geometry optimization	PBE+U	-	-1153.75738539; eV
	3-Aug-2018	Cu(211)-Te-HCOO-mono	García Muelas, Rodrigo	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex	Geometry optimization	DFT	-	-171.35952499; eV
	3-Aug-2018	Cu(211)-Te-HCOO-bi	García Muelas, Rodrigo	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex	Geometry optimization	DFT	-	-170.92179333; eV
	3-Aug-2018	Cu(211)-Te-XCO₂	García Muelas, Rodrigo	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex	Geometry optimization	DFT	-	-165.54724519; eV
	3-Aug-2018	Cu(211)-Te-COOH	García Muelas, Rodrigo	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex	Geometry optimization	DFT	-	-170.82359036; eV

Results 13841-13850 of 104583 (Search time: 0.011 seconds).