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Preview	Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy	Solv.	Vibr.	Orb.
	22-Jun-2018	/PG_2Propenol TS_PGHb_PGb	Rellán, Marcos	vasp; 5.3.5; 31Mar14 (build May 07 2014 16:01:45) complex	Geometry optimization	PBE+U	-	-1147.33103985; eV
	22-Jun-2018	/molecules formaldehyde	Rellán, Marcos	vasp; 5.3.3; 18Dez12 (build Apr 2 2013 15:16:02) gamma-only	Geometry optimization	PBE	-	-22.13805845; eV
	8-May-2017	Pt-4-37	García Muelas, Rodrigo	vasp; 5.3.3; 18Dez12 (build Apr 2 2013 14:53:31) complex	Geometry optimization	-	-	-324.18733943; eV
	8-May-2017	gas-1211	García Muelas, Rodrigo	vasp; 5.3.2; 13Sep12 (build Oct 24 2012 13:28:27) complex	Geometry optimization	-	-	-22.14151727; eV
	19-Sep-2018	/0_electrons/2_H+/Mo2O2S8H2 BB6	Bandeira, Nuno	ADF; 2017	Geometry optimization TS	DFT	TZ2P	-2.90417529; Eh
	23-Jul-2018	/1butyne/Pd/111/1H C4H7NT	Navarro-Ruiz, Javier; Cornu, Damien	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Mar 19 2018 16:46:10) complex	Geometry optimization	DFT	-	-300.39336013; eV
	8-Nov-2018	/water/complexes aq-h2oaucl3	Besora, Maria	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RB3LYP	6-31+g; sdd*	-1592.8552819; Eh
	8-Nov-2018	/water/complexes aq-h2oincl2	Besora, Maria	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RB3LYP	6-31+g; sdd*	-998.6553635; Eh
	8-Nov-2018	/water/complexes aq-h2ohgi2	Besora, Maria	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RB3LYP	6-31+g; sdd*	-252.9455589; Eh
	31-Aug-2016	t22	Kuniyil, Rositha	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RB97D	6-31g(d); SDD	-2814.26301667; Eh

Results 11701-11710 of 104079 (Search time: 0.009 seconds).