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Item hits:

Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy
14-Jul-2015	radicalP8_4	Besora, Maria	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	UB97D	6-31g*	-196.941573663; Eh
14-Jul-2015	rS5_1a	Besora, Maria	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	UB97D	6-31g*	-196.946762922; Eh
14-Jul-2015	rS1	Besora, Maria	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	UB97D	6-31g*	-118.377457733; Eh
31-Aug-2016	t26	Kuniyil, Rositha	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RB97D	6-31g(d); SDD	-3101.67725982; Eh
31-Aug-2016	t6	Kuniyil, Rositha	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Structure	RB97D	6-31g(d); SDD	-3101.69246449; Eh
31-Aug-2016	t9	Kuniyil, Rositha	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RB97D	6-31g(d); SDD	-2814.28566038; Eh
31-Aug-2016	t8	Kuniyil, Rositha	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RB97D	6-31g(d); SDD	-3101.72205098; Eh
11-Apr-2021	/Diels_Alder ts-h9-bq-mixb	Sanchez Pladevall, Bruna	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization TS	RB3LYP	6-311++G(D,P)	-921.235504891; Eh
8-Nov-2018	/water/complexes aq-h2ZrCl5_newfix	Besora, Maria	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RB3LYP	6-31+g; sdd*	-2349.7598415; Eh
9-Nov-2018	/vacuum/complexes ofenonbnh24	Besora, Maria	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RB3LYP	6-31+g; sdd*	-510.766821796; Eh

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