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Preview	Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy	Solv.	Vibr.	Orb.
	9-Nov-2018	/water//water complexes aq-fmno3	Besora, Maria	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RB3LYP	6-31+g; sdd*	-429.8055771; Eh
	9-Nov-2018	/vacuum/complexes nh2alcl3	Besora, Maria	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RB3LYP	6-31+g*	-1679.32863609; Eh
	23-Aug-2018	/ni3p2_ni2p/ts_c2h2 ts_4_5_1	Li, Qiang	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-672.76108663; eV
	23-Aug-2018	/ni3p2_ni2p/ts_c2h2 c2h4	Li, Qiang	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-666.10323591; eV
	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
	6-Aug-2020	/freq/interactions/Pt Cl_1	Pablo-García, Sergio	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Frequencies	DFT	-	-217.01246294; eV
	13-Apr-2023	/CO2-activation-3H2O PdMLPt(111)-(3x3)-K-3H2O-CO2	Dattila, Federico	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-330.18251400; 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	/water//water complexes aq-feniltame4piram	Besora, Maria	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RB3LYP	6-31+g; sdd*	-448.3334938; Eh
	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

Results 14111-14120 of 104583 (Search time: 0.011 seconds).