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Item hits:

Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy
19-Sep-2018	/1_electron/2_H+/W2O2S8H2 BC3	Bandeira, Nuno	ADF; 2017	Geometry optimization Minimum	DFT	TZ2P	-3.09107942; Eh
19-Sep-2018	/1_electron/2_H+/W2O2S8H2 BA4	Bandeira, Nuno	ADF; 2017	Geometry optimization Minimum	DFT	TZ2P	-3.07993108; Eh
7-Apr-2019	/Catalytic_cycle_2 T4Anti_Si_Down_Cis_2	Fianchini, Mauro	Gaussian; 16; AM64L-G16RevA.03	Single point Structure	RM062X	-	-1818.80732693; Eh
7-Apr-2019	/Catalytic_cycle_2 T4Syn_Si_Down_Cis_2	Fianchini, Mauro	Gaussian; 16; AM64L-G16RevA.03	Geometry optimization TS	RM062X	-	-1818.80590724; Eh
7-Apr-2019	/Catalytic_cycle_2 T4Anti_Re_Up_Cis_2	Fianchini, Mauro	Gaussian; 16; AM64L-G16RevA.03	Single point Structure	RM062X	-	-1818.80801583; Eh
7-Apr-2019	/Catalytic_cycle_2 T4Syn_Re_Up_Cis_2	Fianchini, Mauro	Gaussian; 16; AM64L-G16RevA.03	Geometry optimization TS	RM062X	-	-1818.81027401; Eh
28-May-2019	/M4O14_3H_8iso M4O14_3H_8iso	Petrus, Enric	ADF; 2016	Single point	DFT	TZP	-
22-Dec-2021	/MainMechanism/Hf TS3-2S	Garay Ruiz, Diego	ADF; 2016	Transition state	PBE	TZ2P	-21.33867373; Eh
19-Sep-2018	/2_electrons/1_H+/Mo2O2S8H A2	Bandeira, Nuno	ADF; 2017	Geometry optimization Minimum	DFT	TZ2P	-3.22073408; Eh
19-Sep-2018	/2_electrons/1_H+/Mo2O2S8H B1	Bandeira, Nuno	ADF; 2017	Geometry optimization Minimum	DFT	TZ2P	-3.22903290; Eh

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