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Preview	Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy	Solv.	Vibr.	Orb.
	30-May-2023	TSint3d-4d	Martí Zaragoza, Àlex	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RB3LYP	6-31G SDD GENECP*	-7549.56825061; Eh
	30-May-2023	int4a	Martí Zaragoza, Àlex	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RB3LYP	GENECP	-7549.60343042; Eh
	8-Nov-2018	/water/complexes aq-tiofenoyh2o5_newfix2freq	Besora, Maria	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RB3LYP	6-31+g; sdd*	-973.25454; Eh
	8-Nov-2018	/water/complexes aq-tiofenoincl2_newfix	Besora, Maria	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RB3LYP	6-31+g; sdd*	-1475.2207059; Eh
	8-Nov-2018	/water/complexes aq-xeZrCl5_newfix	Besora, Maria	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RB3LYP	6-31+g; sdd*	-2364.1097908; Eh
	9-Nov-2018	/vacuum/complexes pcl3feco4axial	Besora, Maria	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RB3LYP	6-31+g; sdd*	-2299.32600646; Eh
	6-May-2019	CP-2Pd-i28	García Muelas, Rodrigo	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex	Geometry optimization	DFT	-	-1116.62464760; eV
	27-Jun-2023	smD-E	García-Padilla, Eduardo	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RB3LYP	6-31G(D)	-767.766178286; Eh
	22-Jul-2018	/Mayer/UO2_H2Ox/UO2_5H2O UO2_5H2O	Petrus, Enric	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RB3LYP	6-31+G; SDD*	-1009.53145877; Eh
	2-Aug-2018	MDsnap_trimer3_300	Fako, Edvin	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Single point	DFT	-	-2220.98190271; eV

Results 17141-17150 of 104512 (Search time: 0.01 seconds).