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Item hits:

Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy
19-Sep-2018	/0_electrons/2_H+/W2O2S8H2 BC2	Bandeira, Nuno	ADF; 2017	Geometry optimization TS	DFT	TZ2P	-2.92888594; Eh
19-Sep-2018	/1_electron/1_H+/Mo2OS6H B	Bandeira, Nuno	ADF; 2017	Geometry optimization Minimum	DFT	TZ2P	-2.78197825; Eh
2-May-2019	TS5_m06sp	Besora, Maria	Gaussian; 09; EM64L-G09RevA.02	Single point Structure	RM062X	-	-3176.7438073; Eh
2-May-2019	INT4	Besora, Maria	Gaussian; 09; EM64L-G09RevA.02	Single point Structure	RB3LYP	-	-3101.23725648; Eh
22-Dec-2021	/MainMechanism/Hf Int2-2O	Garay Ruiz, Diego	ADF; 2016	Geometry optimization	PBE	TZ2P	-21.36179729; Eh
7-Apr-2019	/Catalytic_cycle_3 (3R,3aR)-Furanone	Fianchini, Mauro	Gaussian; 16; AM64L-G16RevA.03	Geometry optimization Minimum	RM062X	-	-3571.77938924; Eh
7-Apr-2019	/Catalytic_cycle_3 (3S,3aS)-Furanone	Fianchini, Mauro	Gaussian; 16; AM64L-G16RevA.03	Geometry optimization Minimum	RM062X	-	-3571.77937200; Eh
19-Sep-2018	/1_electron/1_H+/W2OS8H B1	Bandeira, Nuno	ADF; 2017	Geometry optimization Minimum	DFT	TZ2P	-3.12331429; Eh
7-Apr-2019	/Catalytic_cycle_4 stransECrotonaldehyde	Fianchini, Mauro	Gaussian; 16; AM64L-G16RevA.03	Geometry optimization Minimum	RM062X	-	-230.951968621; Eh
19-Sep-2018	/1_electron/1_H+/W2OS8H B2	Bandeira, Nuno	ADF; 2017	Geometry optimization Minimum	DFT	TZ2P	-3.13325303; Eh

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