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Item hits:

Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy
19-Sep-2018	/2_electrons/0_H+ Mo2O2S8(4-)	Bandeira, Nuno	ADF; 2017	Geometry optimization Minimum	DFT	TZ2P	-3.20753905; Eh
19-Sep-2018	/2_electrons/0_H+ W2O2S8(4-)	Bandeira, Nuno	ADF; 2017	Geometry optimization Minimum	DFT	TZ2P	-3.25155744; Eh
19-Sep-2018	/2_electrons/0_H+ Mo2O2S6(4-)	Bandeira, Nuno	ADF; 2017	Geometry optimization TS	DFT	TZ2P	-2.89258864; Eh
30-Sep-2021	/Water/TS_water ch3oh-OTf-ts_6311+Gd_aq	Morán, Lucía	Gaussian; 16; AM64L-G16RevA.03	Geometry optimization TS	RB3LYP	6-311+G(D)	-1077.50473423; Eh
3-Oct-2019	thf_onemetBpf3b	Besora, Maria	Gaussian; 09; EM64L-G09RevD.01	Single point TS	UB3LYP	6-31+G(D,P) SDD GEN	-3380.233685; Eh
2-May-2019	H2O_m06sp	Besora, Maria	Gaussian; 09; EM64L-G09RevA.02	Single point Structure	RM06	-	-76.375859; Eh
2-May-2019	H2O	Besora, Maria	Gaussian; 09; EM64L-G09RevA.02	Geometry optimization Minimum	RB3LYP	-	-76.4089533236; Eh
19-Sep-2018	/2_electrons/1_H+/W2O2S8H B3	Bandeira, Nuno	ADF; 2017	Geometry optimization Minimum	DFT	TZ2P	-3.25972453; Eh
19-Sep-2018	/2_electrons/1_H+/W2O2S8H A1	Bandeira, Nuno	ADF; 2017	Geometry optimization Minimum	DFT	TZ2P	-3.25247874; Eh
19-Sep-2018	/2_electrons/1_H+/W2O2S8H B1	Bandeira, Nuno	ADF; 2017	Geometry optimization Minimum	DFT	TZ2P	-3.27247570; Eh

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