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Preview	Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy	Solv.	Vibr.	Orb.
	8-Nov-2018	/water/complexes aq-ncsk	Besora, Maria	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RB3LYP	6-31+g; sdd*	-519.484921; Eh
	3-Aug-2018	Cu(100)-O-HCOO-bi	García Muelas, Rodrigo	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex	Geometry optimization	DFT	-	-353.94174527; eV
	3-Aug-2018	Cu(100)-O-COOH	García Muelas, Rodrigo	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-353.81858652; eV
	3-Aug-2018	Cu(100)-O-XCOOH	García Muelas, Rodrigo	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex	Geometry optimization	DFT	-	-354.31539017; eV
	3-Aug-2018	Cu(100)-S-H₂O	García Muelas, Rodrigo	vasp; 5.3.3; 18Dez12 (build Jan 17 2013 15:17:09) complex	Geometry optimization	DFT	-	-341.38559632; eV
	3-Aug-2018	Cu(100)-S-Clean	García Muelas, Rodrigo	vasp; 5.3.3; 18Dez12 (build Jan 17 2013 15:17:09) complex	Geometry optimization	DFT	-	-326.71434346; eV
	3-Aug-2018	Cu(100)-S-OH	García Muelas, Rodrigo	vasp; 5.3.3; 18Dez12 (build Jan 17 2013 15:17:09) complex	Geometry optimization	DFT	-	-337.74155468; eV
	3-Aug-2018	Cu(100)-S-O	García Muelas, Rodrigo	vasp; 5.3.3; 18Dez12 (build Jan 17 2013 15:17:09) complex	Geometry optimization	DFT	-	-333.69196269; eV
	3-Aug-2018	Cu(100)-S-H	García Muelas, Rodrigo	vasp; 5.3.3; 18Dez12 (build Jan 17 2013 15:17:09) complex	Geometry optimization	DFT	-	-330.29246730; eV
	8-Nov-2018	/water/complexes aq-ncsptf5singlete	Besora, Maria	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RB3LYP	6-31+g; sdd*	-1110.0587666; Eh

Results 15331-15340 of 103542 (Search time: 0.01 seconds).