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Item hits:

Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy
19-Sep-2018	/2_electrons/1_H+/Mo2O2S6H C	Bandeira, Nuno	ADF; 2017	Geometry optimization Minimum	DFT	TZ2P	-2.85729448; Eh
19-Sep-2018	/2_electrons/1_H+/Mo2O2S6H A	Bandeira, Nuno	ADF; 2017	Geometry optimization Minimum	DFT	TZ2P	-2.86776437; Eh
2-May-2019	INT10	Besora, Maria	Gaussian; 09; EM64L-G09RevA.02	Geometry optimization Minimum	RB3LYP	-	-3177.67635251; Eh
2-May-2019	TS2noa	Besora, Maria	Gaussian; 09; EM64L-G09RevA.02	Geometry optimization TS	RB3LYP	-	-2756.80206454; Eh
2-Aug-2018	MDsnap_trimer2_1640	Fako, Edvin	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Single point	DFT	-	-2223.17010138; eV
6-Aug-2020	/freq/intermediates/Cu/I fcc	Pablo-García, Sergio	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Frequencies	DFT	-	-137.63889493; eV
7-Apr-2019	/Catalytic_cycle_1 T4Syn_Re_Down_Cis_1	Fianchini, Mauro	Gaussian; 16; AM64L-G16RevA.03	Geometry optimization TS	RM062X	-	-2278.26226208; Eh
19-Sep-2018	/2_electrons/2_H+/Mo2O2S6H2 BB1	Bandeira, Nuno	ADF; 2017	Geometry optimization Minimum	DFT	TZ2P	-2.94731529; Eh
7-Apr-2019	/Catalytic_cycle_1 T4Anti_Re_Up_Cis_1	Fianchini, Mauro	Gaussian; 16; AM64L-G16RevA.03	Geometry optimization TS	RM062X	-	-2278.25959811; Eh
7-Apr-2019	/Catalytic_cycle_1 I3_Re_Up_Cis_1	Fianchini, Mauro	Gaussian; 16; AM64L-G16RevA.03	Geometry optimization Minimum	RM062X	-	-1473.66516306; Eh

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