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Item hits:

Preview	Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy	Solv.	Vibr.	Orb.
	19-Sep-2018	/1_electron/1_H+/Mo2OS8H B1	Bandeira, Nuno	ADF; 2017	Geometry optimization Minimum	DFT	TZ2P	-3.07797135; Eh
	19-Sep-2018	/1_electron/1_H+/Mo2OS8H C	Bandeira, Nuno	ADF; 2017	Geometry optimization Minimum	DFT	TZ2P	-3.05173480; Eh
	19-Sep-2018	/1_electron/1_H+/Mo2OS8H B2	Bandeira, Nuno	ADF; 2017	Geometry optimization TS	DFT	TZ2P	-3.06846804; Eh
	2-May-2019	INT4_m06sp	Besora, Maria	Gaussian; 09; EM64L-G09RevA.02	Single point Structure	RM062X	-	-3100.3282563; Eh
	6-Aug-2020	/freq/intermediates/Cu/I top	Pablo-García, Sergio	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Frequencies	DFT	-	-137.06573950; eV
	7-Apr-2019	/Catalytic_cycle_4 I2I_Et3NHBF4_Cis_4	Fianchini, Mauro	Gaussian; 16; AM64L-G16RevA.03	Geometry optimization Minimum	RM062X	-	-1998.82340986; Eh
	7-Apr-2019	/Catalytic_cycle_4 I1_Et3NHBF4_Cis_4	Fianchini, Mauro	Gaussian; 16; AM64L-G16RevA.03	Geometry optimization Minimum	RM062X	-	-1998.82338932; Eh
	7-Apr-2019	/Catalytic_cycle_4 I2_Et3NHBF4_Cis_4	Fianchini, Mauro	Gaussian; 16; AM64L-G16RevA.03	Geometry optimization Minimum	RM062X	-	-1998.82347215; Eh
	7-Apr-2019	/Catalytic_cycle_4 T2_Et3NHBF4_Cis_4	Fianchini, Mauro	Gaussian; 16; AM64L-G16RevA.03	Geometry optimization TS	RM062X	-	-1998.80332028; Eh
	7-Apr-2019	/Catalytic_cycle_4 I2_Cis_4	Fianchini, Mauro	Gaussian; 16; AM64L-G16RevA.03	Geometry optimization Minimum	RM062X	-	-1282.11939917; Eh

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