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Item hits:

Preview	Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy	Solv.	Vibr.	Orb.
	19-Sep-2018	/0_electrons/2_H+/W2O2S8H2 BB8	Bandeira, Nuno	ADF; 2017	Geometry optimization TS	DFT	TZ2P	-2.94595479; Eh
	21-Jun-2019	/wB97X-D Cat	Mateo, Ana	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RwB97XD	LanL2DZ; 6-311G**	-631.328226048; Eh
	30-Sep-2021	/Water/TS_water ch3sh-OTf-ts_6311+Gd_aq	Morán, Lucía	Gaussian; 16; AM64L-G16RevA.03	Geometry optimization TS	RB3LYP	6-311+G(D)	-1400.48914131; Eh
	30-Apr-2019	Br_c5	Funes-Ardoiz, Ignacio	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RB3LYP	6-311+G**	-25424.1430625; Eh
	8-May-2019	/FeN4 FeN4-clean_	Prslja, Paulina	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex	Geometry optimization	DFT	-	-651.22318548; eV
	22-Dec-2021	/MainMechanism/Hf Int5	Garay Ruiz, Diego	ADF; 2016	Geometry optimization	PBE	TZ2P	-21.21209726; Eh
	28-May-2022	/AuPd-CuPd-NiAl Cu3Pd(100)-p(3x3)-Cu-CO	Dattila, Federico	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex	Geometry optimization	DFT	-	-300.61092957; eV
	7-Apr-2019	/Catalytic_cycle_3 T4Anti_Si_Up_Cis_3	Fianchini, Mauro	Gaussian; 16; AM64L-G16RevA.03	Geometry optimization TS	RM062X	-	-4622.89325543; Eh
	7-Apr-2019	/Catalytic_cycle_3 T4Syn_Si_Up_Cis_3	Fianchini, Mauro	Gaussian; 16; AM64L-G16RevA.03	Geometry optimization TS	RM062X	-	-4622.90233118; Eh
	7-Apr-2019	/Catalytic_cycle_3 (3R,3aS)-Furanone	Fianchini, Mauro	Gaussian; 16; AM64L-G16RevA.03	Geometry optimization Minimum	RM062X	-	-3571.77240700; Eh

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