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Item hits:

Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy
2-May-2019	TS4	Besora, Maria	Gaussian; 09; EM64L-G09RevA.02	Single point TS	RB3LYP	-	-2680.38598013; Eh
2-May-2019	TS3	Besora, Maria	Gaussian; 09; EM64L-G09RevA.02	Single point Structure	RB3LYP	-	-
7-Apr-2019	/Catalytic_cycle_3 I3_Si_Down_Cis_3	Fianchini, Mauro	Gaussian; 16; AM64L-G16RevA.03	Geometry optimization Minimum	RM062X	-	-4046.96295166; Eh
7-Apr-2019	/Catalytic_cycle_3 T4Anti_Si_Up_Trans_3	Fianchini, Mauro	Gaussian; 16; AM64L-G16RevA.03	Geometry optimization TS	RM062X	-	-4622.88540167; Eh
7-Apr-2019	/Catalytic_cycle_3 T2_Et3NHBF4_Cis_3	Fianchini, Mauro	Gaussian; 16; AM64L-G16RevA.03	Geometry optimization TS	RM062X	-	-4763.63566518; Eh
19-Sep-2018	/1_electron/2_H+/Mo2O2S6H2 BB3	Bandeira, Nuno	ADF; 2017	Geometry optimization Minimum	DFT	TZ2P	-2.75285278; Eh
19-Sep-2018	/1_electron/2_H+/Mo2O2S6H2 BC1	Bandeira, Nuno	ADF; 2017	Geometry optimization Minimum	DFT	TZ2P	-2.73470681; Eh
7-Apr-2019	/Catalytic_cycle_3 T4Syn_Si_Down_Trans_3	Fianchini, Mauro	Gaussian; 16; AM64L-G16RevA.03	Single point TS	RM062X	-	-4622.88828927; Eh
19-Sep-2018	/1_electron/2_H+/Mo2O2S6H2 BB2	Bandeira, Nuno	ADF; 2017	Geometry optimization TS	DFT	TZ2P	-2.74063753; Eh
13-Apr-2021	NiO(100)-3x3-CH-CO	Dattila, Federico	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-759.64567373; eV

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