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Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy
19-Mar-2026	/Nb Nb16O49-8H-iso-0	Buils, Jordi	ADF; 2019	Geometry optimization	PBE	TZP	-23.17226446; Eh
19-Sep-2018	/0_electrons/2_H+/Mo2O2S6H2 BB1	Bandeira, Nuno	ADF; 2017	Geometry optimization TS	DFT	TZ2P	-2.58402031; Eh
19-Sep-2018	/0_electrons/2_H+/Mo2O2S6H2 BB2	Bandeira, Nuno	ADF; 2017	Geometry optimization TS	DFT	TZ2P	-2.62041853; Eh
19-Sep-2018	/0_electrons/1_H+/W2O2S8H B1	Bandeira, Nuno	ADF; 2017	Geometry optimization Minimum	DFT	TZ2P	-2.98676759; Eh
19-Sep-2018	/0_electrons/1_H+/W2O2S8H A2	Bandeira, Nuno	ADF; 2017	Geometry optimization TS	DFT	TZ2P	-2.97275010; Eh
3-Oct-2019	DMF_sp2_ts_pdpme32_c_transnoulliu_freqread	Besora, Maria	Gaussian; 09; EM64L-G09RevA.02	Single point Structure	RB3LYP	6-31+G(D,P) SDD GEN	-3853.28331552; Eh
3-Oct-2019	dmf_dostransPh240	Besora, Maria	Gaussian; 09; EM64L-G09RevD.01	Single point TS	UB3LYP	6-31+G(D,P) SDD GEN	-4811.9556538; Eh
3-Oct-2019	dmf_pdpph32	Besora, Maria	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	UB3LYP	6-31+G(D,P) SDD GEN	-2200.67606134; Eh
3-Oct-2019	wat_onemetBpf3b	Besora, Maria	Gaussian; 09; EM64L-G09RevD.01	Single point TS	UB3LYP	6-31+G(D,P) SDD GEN	-3380.2414206; Eh
12-Dec-2018	ts-H-CO2Te	García Muelas, Rodrigo	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-156.67239542; eV

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