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Item hits:

Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy
9-Feb-2018	TS-RR-13	Funes-Ardoiz, Ignacio	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RM062X	-	-2444.84935352; Eh
9-Feb-2018	BTM-Ac	Funes-Ardoiz, Ignacio	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RM062X	-	-1318.11952520; Eh
9-Feb-2018	HOAc	Funes-Ardoiz, Ignacio	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RM062X	-	-229.072877151; Eh
9-Feb-2018	D	Funes-Ardoiz, Ignacio	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RM062X	-	-898.073679102; Eh
26-Oct-2017	/THF TS-1-2-Cl-PMe3	Funes-Ardoiz, Ignacio	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RB3LYP	6-311+G**	-2244.88655801; Eh
30-Sep-2021	/Water/TS_water ch3ooh-i-ts_6311+Gd	Morán, Lucía	Gaussian; 16; AM64L-G16RevA.03	Geometry optimization TS	RB3LYP	6-311+G GENECP*	-202.435943096; Eh
20-Feb-2018	C	Ortuño, Manuel	vasp; 5.3.5; 31Mar14 (build May 07 2014 16:01:45) complex	Frequencies	-	-	-455.17630309; eV
28-May-2022	/AuPd-CuPd-NiAl Ni3Al(100)-p(3x3)-NiAl-CO-CH2	Dattila, Federico	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex	Geometry optimization	DFT	-	-403.43930593; eV
26-Oct-2017	/THF TS-1-2-I-PMe3	Funes-Ardoiz, Ignacio	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RB3LYP	6-311+G**	-1796.04680227; Eh
26-Oct-2017	/THF 8-Cl-PMe3	Funes-Ardoiz, Ignacio	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RB3LYP	6-311+G**	-1783.69729748; Eh

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