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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(100)-Te-SH	García Muelas, Rodrigo	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-327.86401431; eV
	3-Aug-2018	Cu(100)-S-CO	García Muelas, Rodrigo	vasp; 5.3.3; 18Dez12 (build Jan 17 2013 15:17:09) complex	Geometry optimization	DFT	-	-342.40789860; eV
	3-Aug-2018	Cu(100)-S-SH	García Muelas, Rodrigo	vasp; 5.3.3; 18Dez12 (build Jan 17 2013 15:17:09) complex	Geometry optimization	DFT	-	-329.51944236; eV
	8-Nov-2018	/water/complexes aq-ncsfeco4axial	Besora, Maria	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RB3LYP	6-31+g; sdd*	-1068.5417412; Eh
	12-Feb-2019	sa-PdAg-0011	García Muelas, Rodrigo	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex	Geometry optimization	DFT	-	-245.19498110; eV
	3-Aug-2018	Cu(100)-Te-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	-	-347.28598575; eV
	3-Aug-2018	Cu(100)-Te-CO₂-η¹(C)	García Muelas, Rodrigo	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Mar 19 2018 16:46:10) complex	Geometry optimization	DFT	-	-347.78792796; eV
	28-May-2022	/AuPd-CuPd-NiAl CuPd(100)-p(3x3)-Cu-COCO	Dattila, Federico	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex	Geometry optimization	DFT	-	-332.29913954; eV
	4-Jan-2022	/Isomerization/opt A_Z	Limburg, Bart	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	UB3LYP	6-31G(D) LANL2DZ GENECP	-2754.60967693; Eh
	8-Nov-2018	/water/complexes aq-ncsfecl2sextup	Besora, Maria	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	UB3LYP	6-31+g; sdd*	-1535.5089876; Eh

Results 13411-13420 of 104583 (Search time: 0.01 seconds).