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Preview	Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy	Solv.	Vibr.	Orb.
	23-Aug-2018	/ni3p2_ni2p/c2h6 4	Li, Qiang	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-673.88543755; eV
	23-Aug-2018	/ni3p2_ni2p/h2 1	Li, Qiang	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-640.37805083; eV
	23-Mar-2020	/Paper/Outputs_Inputs_CGET/ICp_star ICp_star_spbs	García, Cristina	Gaussian; 09	Single point Structure	RwB97XD	GENECP	-1462.4768822; Eh
	9-Nov-2018	/vacuum/complexes imidazolZrCl5	Besora, Maria	Gaussian; 09; EM64L-G09RevD.01	Single point TS	RB3LYP	6-31+g; sdd*	-2574.77111422; Eh
	9-Nov-2018	/water//water complexes aq-fenilalcl3	Besora, Maria	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RB3LYP	6-31+g*	-1855.0860358; Eh
	9-Nov-2018	/water//water complexes aq-fenilpdph3	Besora, Maria	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RB3LYP	6-31+g; sdd*	-702.872206; Eh
	9-Nov-2018	/water//water complexes aq-fk	Besora, Maria	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RB3LYP	6-31+g; sdd*	-128.2783139; Eh
	19-Jun-2023	/HCOO-stabilization PdMLPt(111)-(3x3)-near-K-5H2O-HCOO	Dattila, Federico	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-359.50524342; eV
	9-Nov-2018	/water//water complexes aq-fenilfecl3-	Besora, Maria	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	UB3LYP	6-31+g; sdd*	-1736.6578315; Eh
	9-Nov-2018	/water//water complexes aq-feniltame4piram	Besora, Maria	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RB3LYP	6-31+g; sdd*	-448.3334938; Eh

Results 27721-27730 of 104510 (Search time: 0.016 seconds).