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Preview	Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy	Solv.	Vibr.	Orb.
	4-Dec-2019	Acetophenone	Ortuño, Manuel	Gaussian; 09; EM64L-G09RevD.01	Single point TS	RM062X	6-31G* 6-31+G* GEN*	-384.746857379; Eh
	29-Jul-2021	i231105+i111102-i34220d+i000000	García Muelas, Rodrigo	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Frequencies	DFT	-	-178.01462313; eV
	29-Jul-2021	i231105+i111101-i342208+i000000	García Muelas, Rodrigo	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Frequencies	DFT	-	-178.81743879; eV
	29-Jul-2021	i231105+i131102-i362206+i000000	García Muelas, Rodrigo	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Frequencies	DFT	-	-185.33118096; eV
	8-Oct-2019	/Racemization/Al_Cat/EnsembleBn_OCC EnsembleBn_OCC	González Fabra, Joan	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RwB97XD	6-311G(D,P)	-783.847601737; Eh
	8-Oct-2019	/Racemization/Al_Cat/BnNH2 BnNH2	González Fabra, Joan	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RwB97XD	6-311G(D,P)	-326.892549497; Eh
	4-Dec-2019	4TS_(TS4-5)	Ortuño, Manuel	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RM062X	6-31G* 6-31+G* GEN*	-1244.21416492; Eh
	4-Dec-2019	9	Ortuño, Manuel	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RM062X	6-31G* 6-31+G* GEN*	-1244.27269672; Eh
	4-Dec-2019	Silane	Ortuño, Manuel	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RM062X	6-31G* 6-31+G* GEN*	-560.202592598; Eh
	26-Nov-2019	Hydrogen	García Muelas, Rodrigo	vasp; 5.3.2; 13Sep12 (build Oct 24 2012 13:28:27) complex	Geometry optimization	DFT	-	-6.76639487; eV

Results 35051-35060 of 103542 (Search time: 0.021 seconds).