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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/Pd/111/9H C4H8	Navarro-Ruiz, Javier; Cornu, Damien	vasp; 5.3.3; 18Dez12 (build Jan 17 2013 15:17:09) complex	Geometry optimization	DFT	-	-325.43760819; eV
	13-Apr-2023	/hydride-formation Pd(111)-(3x3)-K-Clean	Dattila, Federico	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex	Geometry optimization	DFT	-	-306.24771012; eV
	13-Apr-2021	4O-doped-Ni(100)-3x3-CH2CH2CH2CH3	Dattila, Federico	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-462.95940032; eV
	23-Jul-2018	/1butene/Pt/100/1H C4H9NT+H	Navarro-Ruiz, Javier; Cornu, Damien	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Mar 19 2018 16:46:10) complex	Geometry optimization	DFT	-	-303.27436877; eV
	9-Nov-2018	/noDisp/complexes sin-h2k	Besora, Maria	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RB3LYP	6-31+g; sdd*	-29.3114046; Eh
	9-Nov-2018	/noDisp/complexes sin-fenilniph3	Besora, Maria	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RB3LYP	6-31+g; sdd*	-745.7646941; Eh
	9-Nov-2018	/noDisp/complexes sin-ch3-fecl3-	Besora, Maria	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	UB3LYP	6-31+g; sdd*	-1544.6166282; Eh
	9-Nov-2018	/noDisp/complexes sin-fniph3	Besora, Maria	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RB3LYP	6-31+g; sdd*	-614.0118941; Eh
	9-Nov-2018	/noDisp/complexes sin-clfecl3-	Besora, Maria	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	UB3LYP	6-31+g; sdd*	-1965.0019186; Eh
	6-Aug-2020	/freq/interactions/Ni Cl_1	Pablo-García, Sergio	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Frequencies	DFT	-	-201.06749806; eV

Results 14611-14620 of 104583 (Search time: 0.011 seconds).