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Item hits:

Preview	Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy	Solv.	Vibr.	Orb.
	16-Jul-2018	Edge_CO@O_AuCl	Fako, Edvin	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-2357.09077621; eV
	4-Mar-2020	/singlet_triplet_mechanism/cp_h2/singlet singlet	Petrus, Enric	ADF; 2019	Single point	PBE	TZP	-
	4-Jan-2022	/Starting_Materials/opt Co(DPEPhos)Cl2_doublet	Limburg, Bart	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	UB3LYP	6-31G(D) 6-31G+(D) LANL2DZ GENECP	-3212.32069533; Eh
	30-Sep-2021	/Water/TS_water ch3sh-i-ts_6311+Gd	Morán, Lucía	Gaussian; 16; AM64L-G16RevA.03	Geometry optimization TS	RB3LYP	6-311+G GENECP*	-450.258930634; Eh
	8-Nov-2018	/water/complexes aq-scnticl3	Besora, Maria	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RB3LYP	6-31+g; sdd*	-1930.2027227; Eh
	8-Nov-2018	/water/complexes aq-shZrCl5	Besora, Maria	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RB3LYP	6-31+g; sdd*	-2747.557884; Eh
	8-Nov-2018	/water/complexes aq-scnwco5	Besora, Maria	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RB3LYP	6-31+g; sdd*	-1125.143801; Eh
	8-Nov-2018	/water/complexes aq-shmno3	Besora, Maria	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RB3LYP	6-31+g; sdd*	-728.760448; Eh
	8-Nov-2018	/water/complexes aq-shznch3	Besora, Maria	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RB3LYP	6-31+g; sdd*	-665.9125755; Eh
	9-Nov-2018	/vacuum/complexes nme3oso3	Besora, Maria	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RB3LYP	6-31+g; sdd*	-490.085965744; Eh

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