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Preview	Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy	Solv.	Vibr.	Orb.
	1-Jul-2020	g46120b	García Muelas, Rodrigo	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-64.25025092; eV
	1-Jul-2020	g421101	García Muelas, Rodrigo	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-47.12818487; eV
	5-May-2020	XPS-4R-red-O-1s-Cu₂O	Dattila, Federico	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:55:02) gamma-only	Single point	DFT	-	-1943.13249136; eV
	5-May-2020	4R-red-2-CO-site-8	Dattila, Federico	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:55:02) gamma-only	Geometry optimization	DFT	-	-1873.66100316; eV
	6-Aug-2020	/opt/intermediates/Pt/CH3Cl top	Pablo-García, Sergio	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-235.15651099; eV
	6-Aug-2020	/opt/intermediates/Pt/CH3Cl hcp	Pablo-García, Sergio	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-235.18364284; eV
	30-May-2021	/reaction_profiles/POPh3 NidppfPOPh3_HATS_oss	Nelson, David	Gaussian; 16; AM64L-G16RevA.03	Single point Structure	UM06	6-311+G(D,P) GENECP	-8912.1586173; Eh
	30-May-2021	/reaction_profiles/POPh3 NidppfPOPh32	Nelson, David	Gaussian; 16; AM64L-G16RevA.03	Single point Structure	RM06	6-311+G(D,P) GENECP	-7289.7167518; Eh
	1-Jul-2020	g482101	García Muelas, Rodrigo	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-79.97750787; eV
	1-Jul-2020	g461118	García Muelas, Rodrigo	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-63.11705361; eV

Results 20501-20510 of 103542 (Search time: 0.013 seconds).