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Preview	Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy	Solv.	Vibr.	Orb.
	13-Apr-2023	/CO2-activation-3H2O Pt(111)-(3x3)-CO2	Dattila, Federico	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-291.06773003; eV
	9-Nov-2018	/noDisp/complexes sin-pcl3fecl3-bai_new2	Besora, Maria	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	UB3LYP	6-31+g; sdd*	-3226.7980836; Eh
	9-Nov-2018	/noDisp/complexes sin-piridinahgi2	Besora, Maria	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RB3LYP	6-31+g; sdd*	-424.7683489; Eh
	9-Nov-2018	/noDisp/complexes sin-nh3aucl3	Besora, Maria	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RB3LYP	6-31+g; sdd*	-1572.9921951; Eh
	9-Nov-2018	/noDisp/complexes sin-scnincl2	Besora, Maria	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RB3LYP	6-31+g; sdd*	-1413.4374883; Eh
	9-Nov-2018	/noDisp/complexes sin-ohincl2	Besora, Maria	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RB3LYP	6-31+g; sdd*	-998.2368651; Eh
	9-Nov-2018	/noDisp/complexes sin-sime3b3lyp	Besora, Maria	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RB3LYP	6-31+g*	-409.2445502; Eh
	9-Nov-2018	/vacuum/complexes h2soso3	Besora, Maria	Gaussian; 09; EM64L-G09RevD.01	Single point TS	RB3LYP	6-31+g; sdd*	-714.877852624; Eh
	5-Nov-2018	2	Capdevila-Cortada, Marçal	vasp; 5.3.5; 31Mar14 (build May 07 2014 17:30:20) gamma-only	Geometry optimization	DFT	-	-872.61506037; eV
	9-Nov-2018	/noDisp/complexes sin-pcl3incl2	Besora, Maria	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RB3LYP	6-31+g; sdd*	-2644.0828087; Eh

Results 23381-23390 of 103928 (Search time: 0.013 seconds).