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Item hits:

Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy
2-May-2019	INT3noa	Besora, Maria	Gaussian; 09; EM64L-G09RevA.02	Geometry optimization Minimum	RB3LYP	-	-2756.80792841; Eh
2-Aug-2018	MDsnap_trimer2_2580	Fako, Edvin	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Single point	DFT	-	-2222.89277059; eV
7-Apr-2019	/Catalytic_cycle_1 I4Anti_Si_Up_Trans_1	Fianchini, Mauro	Gaussian; 16; AM64L-G16RevA.03	Geometry optimization Minimum	RM062X	-	-2278.26558687; Eh
7-Apr-2019	/Catalytic_cycle_1 I5Anti_Si_Up_Trans_1	Fianchini, Mauro	Gaussian; 16; AM64L-G16RevA.03	Geometry optimization Minimum	RM062X	-	-2278.28655131; Eh
7-Apr-2019	/Catalytic_cycle_1 T6Anti_Si_Up_Trans_1	Fianchini, Mauro	Gaussian; 16; AM64L-G16RevA.03	Geometry optimization TS	RM062X	-	-2278.27843489; Eh
7-Apr-2019	/Catalytic_cycle_1 T5Anti_Si_Up_Trans_1	Fianchini, Mauro	Gaussian; 16; AM64L-G16RevA.03	Single point Structure	RM062X	-	-2278.26016321; Eh
2-May-2019	INT4noa_m06sp	Besora, Maria	Gaussian; 09; EM64L-G09RevA.02	Single point Structure	RM062X	-	-2679.6154596; Eh
2-May-2019	INT4noa	Besora, Maria	Gaussian; 09; EM64L-G09RevA.02	Geometry optimization Minimum	RB3LYP	-	-2680.38656520; Eh
2-May-2019	INT12	Besora, Maria	Gaussian; 09; EM64L-G09RevA.02	Geometry optimization Minimum	RB3LYP	-	-3177.65384282; Eh
2-May-2019	TS3noa	Besora, Maria	Gaussian; 09; EM64L-G09RevA.02	Single point Structure	RB3LYP	-	-2680.36315637; Eh

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