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Item hits:

Preview	Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy	Solv.	Vibr.	Orb.
	13-Jul-2018	/B3LYPD3_calculations TS-1-Cl	Funes-Ardoiz, Ignacio	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RB3LYP	6-311++G**	-1969.68042250; Eh
	13-Jul-2018	/B3LYPD3_calculations TS-4-c2	Funes-Ardoiz, Ignacio	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RB3LYP	6-311++G**	-1817.29871340; Eh
	13-Jul-2018	/B3LYPD3_calculations TS-3re	Funes-Ardoiz, Ignacio	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RB3LYP	6-311++G**	-1509.26060772; Eh
	13-Jul-2018	/B3LYPD3_calculations c5	Funes-Ardoiz, Ignacio	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RB3LYP	6-311++G**	-1471.38375990; Eh
	13-Jul-2018	/B3LYPD3_calculations HOAc	Funes-Ardoiz, Ignacio	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RB3LYP	6-311++G**	-229.178252613; Eh
	13-Jul-2018	/B3LYPD3_calculations O2	Funes-Ardoiz, Ignacio	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	UB3LYP	6-311++G**	-150.377261042; Eh
	16-Jan-2026	/FG_dataset/amidines/au/111 au-38Z4-a	Morandi, Santiago	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-223.30488622; eV
	13-Jul-2018	/B3LYPD3_calculations TS-c4-OAc-c5	Funes-Ardoiz, Ignacio	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RB3LYP	6-311++G**	-1700.55818722; Eh
	13-Jul-2018	/B3LYPD3_calculations TS-c4-c5	Funes-Ardoiz, Ignacio	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RB3LYP	6-311++G**	-1700.55947765; Eh
	13-Jul-2018	/B3LYPD3_calculations c5-O2-T	Funes-Ardoiz, Ignacio	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	UB3LYP	6-311++G**	-1621.77083293; Eh

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