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Item hits:

Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy
13-Jul-2018	TS19t-20tOH	Funes-Ardoiz, Ignacio	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	UB97D	6-311++G**	-1607.94480591; Eh
13-Jul-2018	TS21t-22t	Funes-Ardoiz, Ignacio	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	UB97D	6-311++G**	-3434.51162515; Eh
8-Nov-2018	/water/complexes aq-smno3	Besora, Maria	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RB3LYP	6-31+g; sdd*	-728.3486565; Eh
8-Nov-2018	/water/complexes aq-sk	Besora, Maria	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RB3LYP	6-31+g; sdd*	-426.7055604; Eh
23-Aug-2018	/ni3p1_ni2p/c2h2 6	Li, Qiang	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-660.30438829; eV
4-Mar-2020	/singlet_triplet_mechanism/3_u2o4_4py 3_u2o4_4py	Petrus, Enric	ADF; 2016	Single point	PBE	TZP	-
13-Jul-2018	9t	Funes-Ardoiz, Ignacio	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	UB97D	6-311++G**	-3434.56943014; Eh
13-Jul-2018	8t	Funes-Ardoiz, Ignacio	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	UB97D	6-311++G**	-3663.59804561; Eh
13-Jul-2018	7t	Funes-Ardoiz, Ignacio	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	UB97D	6-311++G**	-3146.35830795; Eh
11-Apr-2021	/Diels_Alder dma9-mixb	Sanchez Pladevall, Bruna	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RB3LYP	6-311++G(D,P)	-618.330124589; Eh

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