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Preview	Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy	Solv.	Vibr.	Orb.
	30-Oct-2018	b1nOH1	Chuong Nguyën, Huu	QuantumEspresso; 6.1	Geometry optimization	pbe	Ultrasoft	-203457.720578; eV
	30-Oct-2018	b1nO1	Chuong Nguyën, Huu	QuantumEspresso; 6.1	Geometry optimization	pbe	Ultrasoft	-203421.468372; eV
	13-Apr-2023	/hydride-formation-HC PdMLPt(111)-(3x3)-K-OH-H-100-ML-H	Dattila, Federico	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex	Geometry optimization	DFT	-	-201.60089105; eV
	27-Jun-2023	SP_Z-tsA2	García-Padilla, Eduardo	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RB3LYP	6-311+G(D,P) SDD GENECP	-1671.2104949; Eh
	9-Nov-2018	/noDisp/complexes sin-pcl3conh35	Besora, Maria	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RB3LYP	6-31+g; sdd*	-2149.6645187; Eh
	9-Nov-2018	/noDisp/complexes sin-pcl3cunh33	Besora, Maria	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	UB3LYP	6-31+g; sdd*	-2088.4859023; Eh
	9-Nov-2018	/noDisp/complexes sin-pcl3auph3	Besora, Maria	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RB3LYP	6-31+g; sdd*	-2200.7213301; Eh
	15-Oct-2018	a_TD	Fernández, Víctor	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	UCAM-B3LYP; TD-FC	6-31+g(d)	-1399.62671334; Eh
	9-Nov-2018	/noDisp/complexes sin-pcl3cro3	Besora, Maria	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RB3LYP	6-31+g; sdd*	-2034.6834043; Eh
	15-Oct-2018	1_6	Fernández, Víctor	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	UB3LYP	6-31+g(d)	-1211.85033831; Eh

Results 13531-13540 of 104583 (Search time: 0.013 seconds).