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Preview	Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy	Solv.	Vibr.	Orb.
	3-Aug-2018	Cu(211)-S-CO₂-η¹(C)	García Muelas, Rodrigo	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Mar 19 2018 16:46:10) complex	Geometry optimization	DFT	-	-167.16708969; eV
	3-Aug-2018	Cu(211)-S-HCOO-bi	García Muelas, Rodrigo	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex	Geometry optimization	DFT	-	-171.80640061; eV
	3-Aug-2018	Cu(211)-S-XCO₂	García Muelas, Rodrigo	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-166.43144290; eV
	3-Aug-2018	Cu(211)-S-HCOO-mono	García Muelas, Rodrigo	vasp; 5.3.3; 18Dez12 (build Jan 17 2013 15:17:09) complex	Geometry optimization	DFT	-	-172.22121405; eV
	3-Aug-2018	Cu(211)-S-COOH	García Muelas, Rodrigo	vasp; 5.3.3; 18Dez12 (build Jan 17 2013 15:17:09) complex	Geometry optimization	DFT	-	-171.81020796; eV
	8-Nov-2018	/water/complexes aq-irhh2o5	Besora, Maria	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RB3LYP	6-31+g; sdd*	-503.8926708; Eh
	8-Nov-2018	/water/complexes aq-imosh3	Besora, Maria	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RB3LYP	6-31+g; sdd*	-1276.1379917; Eh
	8-Nov-2018	/water/complexes aq-iznch3	Besora, Maria	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RB3LYP	6-31+g; sdd*	-278.5673408; Eh
	8-Nov-2018	/water/complexes aq-hznch3	Besora, Maria	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RB3LYP	6-31+g; sdd*	-267.6657799; Eh
	3-Aug-2018	Cu(111)-Te-HCOO-bi	García Muelas, Rodrigo	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex	Geometry optimization	DFT	-	-159.53598919; eV

Results 15531-15540 of 103542 (Search time: 0.01 seconds).