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Preview	Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy	Solv.	Vibr.	Orb.
	9-Nov-2018	/vacuum/complexes nme3ptf5singlete	Besora, Maria	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RB3LYP	6-31+g; sdd*	-793.252776877; Eh
	8-May-2019	/MnN4-O MnN4-O-CO2	Prslja, Paulina	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex	Geometry optimization	DFT	-	-680.56286751; eV
	22-Dec-2017	/HSE06_vacancy_calculations vac-Ot_Mo(IV)_3x3-HSE06	Rellán, Marcos	vasp; 5.3.3; 18Dez12 (build Apr 2 2013 15:16:02) gamma-only	Geometry optimization	-	-	-1503.21789615; eV
	22-Dec-2017	/HSE06_vacancy_calculations clean-surface_2x2-HSE06	Rellán, Marcos	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Single point	-	-	-672.79257435; eV
	12-Feb-2019	sa-RuRh-0011	García Muelas, Rodrigo	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex	Geometry optimization	DFT	-	-429.05950863; eV
	12-Feb-2019	sa-RuRe-0011	García Muelas, Rodrigo	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex	Geometry optimization	DFT	-	-434.48432930; eV
	12-Feb-2019	sa-ZnAu-0011	García Muelas, Rodrigo	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex	Geometry optimization	DFT	-	-62.86968263; eV
	12-Feb-2019	sa-RuZn-0011	García Muelas, Rodrigo	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex	Geometry optimization	DFT	-	-422.99569635; eV
	19-Sep-2018	/0_electrons/1_H+/Mo2O2S6H A	Bandeira, Nuno	ADF; 2017	Geometry optimization Minimum	DFT	TZ2P	-2.63445499; Eh
	19-Sep-2018	/0_electrons/0_H+ Mo2O2S8(2-)	Bandeira, Nuno	ADF; 2017	Geometry optimization Minimum	DFT	TZ2P	-2.97429846; Eh

Results 12401-12410 of 104079 (Search time: 0.009 seconds).