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Preview	Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy	Solv.	Vibr.	Orb.
	9-Nov-2018	/vacuum/complexes ch3-ZrCl5	Besora, Maria	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RB3LYP	6-31+g; sdd*	-2388.36845185; Eh
	9-Nov-2018	/vacuum/complexes clnbnh24	Besora, Maria	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RB3LYP	6-31+g; sdd*	-741.186030941; Eh
	9-Nov-2018	/vacuum/complexes clircoph32	Besora, Maria	Gaussian; 09; EM64L-G09RevD.01	Single point TS	RB3LYP	6-31+g; sdd*	-1364.35752928; Eh
	9-Nov-2018	/vacuum/complexes cnpdph3	Besora, Maria	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RB3LYP	6-31+g; sdd*	-564.028420324; Eh
	9-Nov-2018	/vacuum/complexes cncro3	Besora, Maria	Gaussian; 09; EM64L-G09RevD.01	Single point TS	RB3LYP	6-31+g; sdd*	-405.671466415; Eh
	9-Nov-2018	/vacuum/complexes cnk	Besora, Maria	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RB3LYP	6-31+g; sdd*	-121.182425990; Eh
	22-Dec-2021	/MainMechanism/Ti Int3-2S	Garay Ruiz, Diego	ADF; 2016	Geometry optimization	PBE	TZ2P	-21.29843544; Eh
	27-Jun-2023	tsA4-E	García-Padilla, Eduardo	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization TS	RB3LYP	6-31G SDD GENECP*	-1670.84189382; Eh
	30-Nov-2022	/Oxygen-vacancies/x-ZnZrOx-slab/t-ZnZrOx-1vac/Zn-surf-t-ZnZrOx-1vac m1-t-ZnZrOx-vac-ss-8	Morales-Vidal, Jordi	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-431.13363618; eV
	9-Nov-2018	/vacuum/complexes brrush4	Besora, Maria	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RB3LYP	6-31+g; sdd*	-1703.71303144; Eh

Results 25661-25670 of 103529 (Search time: 0.017 seconds).