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Preview	Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy	Solv.	Vibr.	Orb.
	5-May-2020	XPS-6L-ox-Cu-2p-424	Dattila, Federico	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:55:02) gamma-only	Single point	DFT	-	-2188.39619441; eV
	24-Jul-2020	H2Mo5O16	Petrus, Enric	ADF; 2019	Geometry optimization	PBE	TZP	-
	18-Feb-2021	/Methanol Reactive_Complex	Garay Ruiz, Diego	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RwB97XD	6-311G(D,P)	-670.407627918; Eh
	19-Jan-2022	/surface-strain Ni(100)-3x3-strained-0-OH	Dattila, Federico	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-375.45473169; eV
	19-Jan-2022	/surface-strain Ni(100)-3x3-strained-1-OH	Dattila, Federico	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-374.82600592; eV
	18-Feb-2021	/Methanol Py	Garay Ruiz, Diego	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RwB97XD	6-311G(D,P)	-248.261466457; Eh
	28-May-2022	/CuAg Ag(711)-3x3-CHCO	Dattila, Federico	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-151.15479339; eV
	30-Sep-2021	/DCM/adducts_DCM/add_ch3i ch3i-ncch3_6311+Gdsp	Morán, Lucía	Gaussian; 16; AM64L-G16RevA.03	Single point Structure	RB3LYP	6-311+G GENECP*	-225.847225300; Eh
	30-Sep-2021	/DCM/adducts_DCM/add_ch3i ch3i-br_6311+Gd	Morán, Lucía	Gaussian; 16; AM64L-G16RevA.03	Geometry optimization Minimum	RB3LYP	6-311+G GENECP*	-64.6589426438; Eh
	5-May-2020	XPS-6L-ox-Cu-2p-432	Dattila, Federico	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:55:02) gamma-only	Single point	DFT	-	-2188.07373271; eV

Results 18101-18110 of 103529 (Search time: 0.05 seconds).