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Preview	Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy	Solv.	Vibr.	Orb.
	7-Apr-2019	/Epimerization_of_the_3R_S_center EpiT1_CisDD_to_TransDU_4	Fianchini, Mauro	Gaussian; 16; AM64L-G16RevA.03	Geometry optimization TS	RM062X	-	-1098.97095042; Eh
	30-Nov-2022	/Oxygen-vacancies/x-ZnZrOx-slab/t-ZnZrOx-1vac/Zn-surf-t-ZnZrOx-1vac m1-t-ZnZrOx-vac-ss-5	Morales-Vidal, Jordi	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-431.99615041; eV
	22-Jul-2018	/Mayer/UO2_2OH_xH2O/UO2_3H2O UO2_3H2O	Petrus, Enric	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RB3LYP	6-31+G; SDD*	-1008.68549771; Eh
	22-Jul-2018	/Mayer/UO2_NO3_xH2O/UO2_4H2O UO2_4H2O	Petrus, Enric	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RB3LYP	6-31+G; SDD*	-1213.60959127; Eh
	22-Jul-2018	/Mayer/UO2_OH_xH2O/UO2_3H2O UO2_3H2O	Petrus, Enric	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RB3LYP	6-31+G; SDD*	-932.679870931; Eh
	22-Jul-2018	/Mayer/UO2_2OH_xH2O/UO2_2H2O UO2_2H2O	Petrus, Enric	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RB3LYP	6-31+G; SDD*	-932.245820088; Eh
	22-Jul-2018	/Mayer/UO2_OH_xH2O/UO2_2H2O UO2_2H2O	Petrus, Enric	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RB3LYP	6-31+G; SDD*	-856.230792229; Eh
	22-Jul-2018	/Mayer/UO2_2OH_xH2O/UO2_H2O UO2_H2O	Petrus, Enric	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RB3LYP	6-31+G; SDD*	-855.799503896; Eh
	7-Apr-2019	/Epimerization_of_the_3R_S_center EpiI2_CisDD_to_TransDU_1	Fianchini, Mauro	Gaussian; 16; AM64L-G16RevA.03	Geometry optimization Minimum	RM062X	-	-1519.17352128; Eh
	7-Apr-2019	/Epimerization_of_the_3R_S_center EpiT4_CisDD_to_TransDU_1	Fianchini, Mauro	Gaussian; 16; AM64L-G16RevA.03	Geometry optimization TS	RM062X	-	-1519.15190769; Eh

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