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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/metal_frag auph3b3lyp	Besora, Maria	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RB3LYP	6-31+g; sdd*	-478.672096396; Eh
	9-Nov-2018	/vacuum/ligands fenilno2b3lyp	Besora, Maria	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RB3LYP	6-31+g*	-436.152282091; Eh
	9-Nov-2018	/vacuum/metal_frag mno3b3lyp	Besora, Maria	Gaussian; 09; EM64L-G09RevD.01	Single point TS	RB3LYP	6-31+g; sdd*	-329.506409368; Eh
	9-Nov-2018	/vacuum/metal_frag znch3b3lyp	Besora, Maria	Gaussian; 09; EM64L-G09RevD.01	Single point TS	RB3LYP	6-31+g; sdd*	-266.752838209; Eh
	9-Nov-2018	/vacuum/ligands sime3b3lyp	Besora, Maria	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RB3LYP	6-31+g*	-409.249970933; Eh
	9-Nov-2018	/vacuum/ligands ncsb3lyp	Besora, Maria	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RB3LYP	6-31+g*	-491.113869344; Eh
	9-Nov-2018	/vacuum/ligands sb3lyp	Besora, Maria	Gaussian; 09; EM64L-G09RevD.01	Single point TS	RB3LYP	6-31+g*	-398.036043169; Eh
	22-Dec-2021	/MainMechanism/Hf M-OR	Garay Ruiz, Diego	ADF; 2016	Geometry optimization	PBE	TZ2P	-19.32536492; Eh
	23-Mar-2020	/Paper/Outputs_Inputs_CGET/1ai 1ai	García, Cristina	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RwB97XD	6-31G(D,P) GENECP	-452.640022686; Eh
	28-Mar-2019	/Au_facets (32-1)	Morales-Vidal, Jordi	vasp; 5.3.5; 31Mar14 (build May 07 2014 16:01:45) complex	Geometry optimization	DFT	-	-222.08543396; eV

Results 24981-24990 of 104445 (Search time: 0.015 seconds).