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Item hits:

Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy
2-May-2019	INT5	Besora, Maria	Gaussian; 09; EM64L-G09RevA.02	Geometry optimization Minimum	RB3LYP	-	-3101.23415469; Eh
30-Apr-2019	TpBr3Cu	Funes-Ardoiz, Ignacio	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RB3LYP	6-311+G**	-24060.7055238; Eh
7-Apr-2019	/Catalytic_cycle_3 I1_Et3NHBF4_Cis_3	Fianchini, Mauro	Gaussian; 16; AM64L-G16RevA.03	Geometry optimization Minimum	RM062X	-	-4763.65482005; Eh
7-Apr-2019	/Catalytic_cycle_3 I3_Si_Up_Trans_3	Fianchini, Mauro	Gaussian; 16; AM64L-G16RevA.03	Geometry optimization Minimum	RM062X	-	-4046.94944034; Eh
19-Sep-2018	/1_electron/2_H+/Mo2O2S6H2 BB1	Bandeira, Nuno	ADF; 2017	Geometry optimization Minimum	DFT	TZ2P	-2.77712060; Eh
7-Apr-2019	/Catalytic_cycle_3 T4Syn_Re_Up_Trans_3	Fianchini, Mauro	Gaussian; 16; AM64L-G16RevA.03	Single point Structure	RM062X	-	-4622.89592760; Eh
19-Sep-2018	/1_electron/1_H+/W2OS8H B3	Bandeira, Nuno	ADF; 2017	Geometry optimization Minimum	DFT	TZ2P	-3.11561568; Eh
19-Sep-2018	/1_electron/1_H+/W2OS8H C	Bandeira, Nuno	ADF; 2017	Geometry optimization Minimum	DFT	TZ2P	-3.09193730; Eh
30-Sep-2021	/Water/TS_water ch3och3-OTf-ts_6311+Gd_aq	Morán, Lucía	Gaussian; 16; AM64L-G16RevA.03	Geometry optimization TS	RB3LYP	6-311+G(D)	-1116.81026311; Eh
3-Oct-2019	thf_onemetBpPh3	Besora, Maria	Gaussian; 09; EM64L-G09RevD.01	Single point TS	UB3LYP	6-31+G(D,P) SDD GEN	-3775.5890987; Eh

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