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Item hits:

Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy
3-Oct-2019	dmf_dosmet240ph3	Besora, Maria	Gaussian; 09; EM64L-G09RevD.01	Single point TS	UB3LYP	6-31+G(D,P) SDD GEN	-3425.5665679; Eh
3-Oct-2019	dmf_onemetBph3	Besora, Maria	Gaussian; 09; EM64L-G09RevD.01	Single point TS	UB3LYP	6-31+G(D,P) SDD GEN	-3082.3838016; Eh
3-Oct-2019	dmf_onemetBpf3	Besora, Maria	Gaussian; 09; EM64L-G09RevD.01	Single point TS	UB3LYP	6-31+G(D,P) SDD GEN	-3380.2403532; Eh
3-Oct-2019	dmf_dostrans	Besora, Maria	Gaussian; 09; EM64L-G09RevD.01	Single point TS	UB3LYP	6-31+G(D,P) SDD GEN	-3661.532295; Eh
7-Apr-2019	/Catalytic_cycle_1 T4Anti_Re_Down_Cis_1	Fianchini, Mauro	Gaussian; 16; AM64L-G16RevA.03	Geometry optimization TS	RM062X	-	-2278.25962357; Eh
19-Sep-2018	/2_electrons/2_H+/Mo2O2S8H2 BA1	Bandeira, Nuno	ADF; 2017	Geometry optimization Minimum	DFT	TZ2P	-3.16021730; Eh
7-Apr-2019	/Catalytic_cycle_1 I3_Re_Down_Cis_1	Fianchini, Mauro	Gaussian; 16; AM64L-G16RevA.03	Geometry optimization Minimum	RM062X	-	-1473.66489507; Eh
19-Sep-2018	/2_electrons/2_H+/Mo2O2S8H2 BB8	Bandeira, Nuno	ADF; 2017	Geometry optimization TS	DFT	TZ2P	-3.19889812; Eh
7-Apr-2019	/Catalytic_cycle_1 I1_Trans_1	Fianchini, Mauro	Gaussian; 16; AM64L-G16RevA.03	Geometry optimization Minimum	RM062X	-	-1473.63104135; Eh
7-Apr-2019	/Catalytic_cycle_1 I2_Cis_1	Fianchini, Mauro	Gaussian; 16; AM64L-G16RevA.03	Geometry optimization Minimum	RM062X	-	-1473.66082930; Eh

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