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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/metal_frag ZrCl5b3lyp	Besora, Maria	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RB3LYP	6-31+g; sdd*	-2348.51483721; Eh
	9-Nov-2018	/vacuum/ligands pch33b3lyp	Besora, Maria	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RB3LYP	6-31+g*	-461.105681038; Eh
	9-Nov-2018	/vacuum/ligands cchb3lyp	Besora, Maria	Gaussian; 09; EM64L-G09RevD.01	Single point TS	RB3LYP	6-31+g*	-76.7241292678; Eh
	25-Mar-2019	DI_1_h_	García Muelas, Rodrigo	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex	Geometry optimization	DFT	-	-1197.06630068; eV
	28-May-2022	/AuPd-CuPd-NiAl Cu3Pd(100)-p(3x3)-Cu-2CO	Dattila, Federico	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex	Geometry optimization	DFT	-	-316.40596712; eV
	22-Dec-2021	/MainMechanism/Ti TS3-out	Garay Ruiz, Diego	ADF; 2016	Transition state	PBE	TZ2P	-
	9-Nov-2018	/vacuum/ligands fenilclb3lyp	Besora, Maria	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RB3LYP	6-31+g*	-691.216102400; Eh
	9-Nov-2018	/vacuum/ligands ofenob3lyp	Besora, Maria	Gaussian; 09; EM64L-G09RevD.01	Single point TS	RB3LYP	6-31+g*	-230.030582913; Eh
	9-Nov-2018	/vacuum/ligands ch3-b3lyp	Besora, Maria	Gaussian; 09; EM64L-G09RevD.01	Single point TS	RB3LYP	6-31+g*	-39.8407462168; Eh
	9-Nov-2018	/vacuum/ligands heb3lyp	Besora, Maria	Gaussian; 09; EM64L-G09RevD.01	Single point TS	RB3LYP	6-31+g*	-2.90704894476; Eh

Results 24341-24350 of 103185 (Search time: 0.015 seconds).