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Preview	Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy	Solv.	Vibr.	Orb.
	22-Dec-2021	/MainMechanism/Hf Int3-2S	Garay Ruiz, Diego	ADF; 2016	Geometry optimization	PBE	TZ2P	-21.34580116; Eh
	7-Apr-2019	/Catalytic_cycle_3 I2I_Et3NHBF4_Cis_3	Fianchini, Mauro	Gaussian; 16; AM64L-G16RevA.03	Geometry optimization Minimum	RM062X	-	-4763.65545429; Eh
	7-Apr-2019	/Catalytic_cycle_2 (3S,3aS)-Furanone	Fianchini, Mauro	Gaussian; 16; AM64L-G16RevA.03	Geometry optimization Minimum	RM062X	-	-1227.13243552; Eh
	19-Sep-2018	/1_electron/2_H+/W2O2S8H2 BB5	Bandeira, Nuno	ADF; 2017	Geometry optimization TS	DFT	TZ2P	-3.09019177; Eh
	19-Sep-2018	/1_electron/2_H+/W2O2S8H2 BB8	Bandeira, Nuno	ADF; 2017	Geometry optimization TS	DFT	TZ2P	-3.10554100; Eh
	7-Apr-2019	/Catalytic_cycle_3 I2_Cis_3	Fianchini, Mauro	Gaussian; 16; AM64L-G16RevA.03	Geometry optimization Minimum	RM062X	-	-4046.95410005; Eh
	25-Jun-2024	/Intermediates/Pd/100 C4H10N2_16	Morandi, Santiago	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-328.02236941; eV
	30-Nov-2022	/Oxygen-vacancies/x-ZnZrOx-slab/t-ZnZrOx-1vac/Zn-surf-t-ZnZrOx-1vac m1-t-ZnZrOx-vac-ss-4	Morales-Vidal, Jordi	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-430.49056811; eV
	27-Jun-2023	SP_prodC-E	García-Padilla, Eduardo	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RB3LYP	6-311+G(D,P)	-959.8516616; Eh
	7-Apr-2019	/Catalytic_cycle_3 I3_Si_Down_Trans_3	Fianchini, Mauro	Gaussian; 16; AM64L-G16RevA.03	Geometry optimization Minimum	RM062X	-	-4046.95382283; Eh

Results 24421-24430 of 104471 (Search time: 0.016 seconds).