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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-iwco5	Besora, Maria	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RB3LYP	6-31+g; sdd*	-645.545819; Eh
	3-Aug-2018	Cu(211)-S-H₂O	García Muelas, Rodrigo	vasp; 5.3.3; 18Dez12 (build Jan 17 2013 15:17:09) complex	Geometry optimization	DFT	-	-159.72782794; eV
	3-Aug-2018	Cu(211)-S-CO	García Muelas, Rodrigo	vasp; 5.3.3; 18Dez12 (build Jan 17 2013 15:17:09) complex	Geometry optimization	DFT	-	-161.04842432; eV
	3-Aug-2018	Cu(211)-S-OH	García Muelas, Rodrigo	vasp; 5.3.3; 18Dez12 (build Jan 17 2013 15:17:09) complex	Geometry optimization	DFT	-	-155.96947320; eV
	3-Aug-2018	Cu(211)-S-SH	García Muelas, Rodrigo	vasp; 5.3.3; 18Dez12 (build Jan 17 2013 15:17:09) complex	Geometry optimization	DFT	-	-148.11362377; eV
	3-Aug-2018	Cu(211)-S-O	García Muelas, Rodrigo	vasp; 5.3.3; 18Dez12 (build Jan 17 2013 15:17:09) complex	Geometry optimization	DFT	-	-151.86405014; eV
	8-Nov-2018	/water/complexes aq-heptf5singlete	Besora, Maria	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RB3LYP	6-31+g; sdd*	-621.6998531; Eh
	8-Nov-2018	/water/complexes aq-irush4	Besora, Maria	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RB3LYP	6-31+g; sdd*	-1701.8203487; Eh
	8-Nov-2018	/water/complexes aq-imno3	Besora, Maria	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RB3LYP	6-31+g; sdd*	-341.3967676; Eh
	3-Aug-2018	Cu(211)-S-CO₂-η²(C_O)	García Muelas, Rodrigo	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex	Geometry optimization	DFT	-	-167.12687425; eV

Results 15521-15530 of 103542 (Search time: 0.011 seconds).