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Item hits:

Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy
7-Apr-2019	/Catalytic_cycle_4 T4Anti_Si_Up_Cis_4	Fianchini, Mauro	Gaussian; 16; AM64L-G16RevA.03	Single point TS	RM062X	-	-1858.06339271; Eh
2-May-2019	TS6_m06sp	Besora, Maria	Gaussian; 09; EM64L-G09RevA.02	Single point Structure	RM062X	-	-3176.7498742; Eh
1-Jun-2024	/Bulks/Metals Ce-bulk-U	Morales-Vidal, Jordi	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-
30-Apr-2019	Br_MECP_c1_c2_F_T	Funes-Ardoiz, Ignacio	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	UB3LYP	6-311+G**	-25424.0318509; Eh
2-May-2019	product_m06sp	Besora, Maria	Gaussian; 09; EM64L-G09RevA.02	Single point Structure	RM062X	-	-731.6337779; Eh
2-May-2019	INT6_m06sp	Besora, Maria	Gaussian; 09; EM64L-G09RevA.02	Single point Structure	RM062X	-	-2679.6157577; Eh
2-May-2019	INT7_m06sp	Besora, Maria	Gaussian; 09; EM64L-G09RevA.02	Single point Structure	RM062X	-	-2679.6219898; Eh
2-May-2019	reactant_S	Besora, Maria	Gaussian; 09; EM64L-G09RevA.02	Geometry optimization Minimum	RB3LYP	-	-731.867010301; Eh
2-May-2019	INT6	Besora, Maria	Gaussian; 09; EM64L-G09RevA.02	Geometry optimization Minimum	RB3LYP	-	-2680.39011836; Eh
2-May-2019	product	Besora, Maria	Gaussian; 09; EM64L-G09RevA.02	Geometry optimization Minimum	RB3LYP	-	-731.864000668; Eh

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