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Preview	Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy	Solv.	Vibr.	Orb.
	30-Sep-2021	/Water/TS_water ch3cf3-och3-ts_6311+Gd	Morán, Lucía	Gaussian; 16; AM64L-G16RevA.03	Geometry optimization TS	RB3LYP	6-311+G(D)	-492.868901498; Eh
	31-Jul-2023	/M_P_SACs/M_tr_C4P0_C5P1/Os_tr_C4P0_C5P1 rel_331	Minotaki, Maria	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-656.39730280; eV
	31-Jul-2023	/M_P_SACs/M_tr_C4P0_C5P1/Pd_tr_C4P0_C5P1 rel_331	Minotaki, Maria	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-650.30063522; eV
	31-Jul-2023	/M_P_SACs/M_tr_C4P0_C5P1/Pd_tr_C4P0_C5P1 rel_111	Minotaki, Maria	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-649.16225599; eV
	30-Jul-2020	AC_freq_TS_BrCH	Ruiz, Andrea	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Frequencies	DFT	-	-699.94632846; eV
	20-Jul-2017	/surfaces In2O3(111)_Ovac_subsurf1	Capdevila-Cortada, Marçal	vasp; 5.3.5; 31Mar14 (build Apr 25 2014 16:28:52) complex	Geometry optimization	-	-	-1087.60259803; eV
	20-Jul-2017	/surfaces In2O3(111)_2xOvac11	Capdevila-Cortada, Marçal	vasp; 5.3.5; 31Mar14 (build Apr 25 2014 16:28:52) complex	Geometry optimization	-	-	-1079.94147009; eV
	20-Jul-2017	/surfaces In2O3(111)_2xOvac10	Capdevila-Cortada, Marçal	vasp; 5.3.5; 31Mar14 (build Apr 25 2014 16:28:52) complex	Geometry optimization	-	-	-1079.95778292; eV
	20-Jul-2017	/surfaces In2O3(111)_2xOvac6	Capdevila-Cortada, Marçal	vasp; 5.3.5; 31Mar14 (build Apr 25 2014 16:28:52) complex	Geometry optimization	-	-	-1079.92477446; eV
	20-Jul-2017	/surfaces In2O3(111)_2xOvac8	Capdevila-Cortada, Marçal	vasp; 5.3.5; 31Mar14 (build Apr 25 2014 16:28:52) complex	Geometry optimization	-	-	-1080.15529346; eV

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