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Item hits:

Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy
3-Oct-2019	dmf_onemetBpPh3d	Besora, Maria	Gaussian; 09; EM64L-G09RevD.01	Single point TS	UB3LYP	6-31+G(D,P) SDD GEN	-3775.5946419; Eh
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
22-Dec-2021	/MainMechanism/Hf Int5-2	Garay Ruiz, Diego	ADF; 2016	Geometry optimization	PBE	TZ2P	-21.46462113; Eh
19-Sep-2018	/2_electrons/2_H+/W2O2S8H2 BB3	Bandeira, Nuno	ADF; 2017	Geometry optimization Minimum	DFT	TZ2P	-3.28047567; Eh
19-Sep-2018	/2_electrons/2_H+/Mo2O2S8H2 BC1	Bandeira, Nuno	ADF; 2017	Geometry optimization Minimum	DFT	TZ2P	-3.24169726; Eh
19-Sep-2018	/2_electrons/2_H+/Mo2O2S8H2 BA2	Bandeira, Nuno	ADF; 2017	Geometry optimization Minimum	DFT	TZ2P	-3.19648709; Eh
19-Sep-2018	/2_electrons/2_H+/Mo2O2S8H2 BC2	Bandeira, Nuno	ADF; 2017	Geometry optimization Minimum	DFT	TZ2P	-3.24510361; Eh

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