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Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy
2-May-2019	TS3noa_m06sp	Besora, Maria	Gaussian; 09; EM64L-G09RevA.02	Single point Structure	RM062X	-	-2679.5831148; Eh
2-May-2019	INT12_m06sp	Besora, Maria	Gaussian; 09; EM64L-G09RevA.02	Single point Structure	RM062X	-	-3176.75125; Eh
2-May-2019	INT5noa	Besora, Maria	Gaussian; 09; AM64L-G09RevB.01	Geometry optimization Minimum	RB3LYP	-	-2680.39005809; Eh
2-May-2019	INT1	Besora, Maria	Gaussian; 09; EM64L-G09RevA.02	Geometry optimization Minimum	RB3LYP	-	-3177.65954179; Eh
2-Aug-2018	MDsnap_dimer1_4780	Fako, Edvin	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Single point	DFT	-	-2222.56521422; eV
2-Aug-2018	MDsnap_trimer3_40	Fako, Edvin	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Single point	DFT	-	-2230.20757874; eV
19-Sep-2018	/2_electrons/2_H+/Mo2O2S8H2 BB1	Bandeira, Nuno	ADF; 2017	Geometry optimization Minimum	DFT	TZ2P	-3.24524121; Eh
19-Sep-2018	/2_electrons/2_H+/Mo2O2S8H2 BB2	Bandeira, Nuno	ADF; 2017	Geometry optimization Minimum	DFT	TZ2P	-3.21831672; Eh
19-Sep-2018	/2_electrons/2_H+/Mo2O2S6H2 BA2	Bandeira, Nuno	ADF; 2017	Geometry optimization Minimum	DFT	TZ2P	-2.89259021; Eh
3-Oct-2019	dmf_dosmet240pf3newc	Besora, Maria	Gaussian; 09; EM64L-G09RevD.01	Single point TS	UB3LYP	6-31+G(D,P) SDD GEN	-4021.2451675; Eh

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