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Item hits:

Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy
19-Sep-2018	/2_electrons/2_H+/Mo2O2S8H2 BB7	Bandeira, Nuno	ADF; 2017	Geometry optimization TS	DFT	TZ2P	-3.19750290; Eh
7-Apr-2019	/Catalytic_cycle_1 stransECinnamaldehyde	Fianchini, Mauro	Gaussian; 16; AM64L-G16RevA.03	Geometry optimization Minimum	RM062X	-	-422.485822172; Eh
7-Apr-2019	/Catalytic_cycle_1 T_scis_strans_Cinn	Fianchini, Mauro	Gaussian; 16; AM64L-G16RevA.03	Geometry optimization TS	RM062X	-	-422.470454513; Eh
7-Apr-2019	/Catalytic_cycle_1 2-ChloroTropone	Fianchini, Mauro	Gaussian; 16; AM64L-G16RevA.03	Geometry optimization Minimum	RM062X	-	-804.581464676; Eh
7-Apr-2019	/Catalytic_cycle_1 scisECinnamaldehyde	Fianchini, Mauro	Gaussian; 16; AM64L-G16RevA.03	Geometry optimization Minimum	RM062X	-	-422.484068737; Eh
3-Oct-2019	gas_dosmet240ph3	Besora, Maria	Gaussian; 09; EM64L-G09RevD.01	Single point TS	UB3LYP	6-31+G(D,P) SDD GEN	-3425.5563051; Eh
3-Oct-2019	thf_dosmet240	Besora, Maria	Gaussian; 09; EM64L-G09RevD.01	Single point TS	UB3LYP	6-31+G(D,P) SDD GEN	-3661.515623; Eh
3-Oct-2019	gas_dostransph3	Besora, Maria	Gaussian; 09; EM64L-G09RevD.01	Single point TS	UB3LYP	6-31+G(D,P) SDD GEN	-3425.558205; Eh
22-Dec-2021	/MainMechanism/Hf Int5-2	Garay Ruiz, Diego	ADF; 2016	Geometry optimization	PBE	TZ2P	-21.46462113; Eh
19-Sep-2018	/2_electrons/2_H+/W2O2S8H2 BB3	Bandeira, Nuno	ADF; 2017	Geometry optimization Minimum	DFT	TZ2P	-3.28047567; Eh

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