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Preview	Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy	Solv.	Vibr.	Orb.
	10-Dec-2021	/redCO2 SnO2(110)-Sn(100)-AS-1-H	Dattila, Federico	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex	Geometry optimization	DFT	-	-1070.67891417; eV
	10-Dec-2021	/redCO2 SnO(001)-Sn(100)-AS-3-H	Dattila, Federico	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex	Geometry optimization	DFT	-	-1128.28442615; eV
	10-Dec-2021	/redCO2 SnO(001)-Sn(100)-AS-1-CO	Dattila, Federico	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex	Geometry optimization	DFT	-	-1140.70554879; eV
	9-Dec-2021	ch3cooch3-och2ch3-ts_6311+Gd_ch2cl2	Morán, Lucía	Gaussian; 16; AM64L-G16RevA.03	Geometry optimization TS	RB3LYP	6-311+G(D)	-423.032401716; Eh
	9-Dec-2021	ch3cooch3-och3-ts_6311+Gd_ch2cl2	Morán, Lucía	Gaussian; 16; AM64L-G16RevA.03	Geometry optimization TS	RB3LYP	6-311+G(D)	-383.701843675; Eh
	30-Nov-2022	/Oxygen-vacancies/x-ZnZrOx-slab/c-ZnZrOx-2vac/Zn-subsurf-c-ZnZrOx-2vac m2-c-ZnZrOx-vac2-s-10	Morales-Vidal, Jordi	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-421.31891816; eV
	30-Nov-2022	/Oxygen-vacancies/x-ZnZrOx-slab/c-ZnZrOx-2vac/Zn-subsurf-c-ZnZrOx-2vac m2-c-ZnZrOx-vac2-s-9	Morales-Vidal, Jordi	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-420.82772033; eV
	9-Dec-2021	ch3nh3-oTs-ts_6311+Gd_ch2cl2	Morán, Lucía	Gaussian; 16; AM64L-G16RevA.03	Geometry optimization TS	RB3LYP	6-311+G(D)	-991.421384651; Eh
	9-Dec-2021	ch3cooch3-cl-ts_6311+Gd_ch2cl2	Morán, Lucía	Gaussian; 16; AM64L-G16RevA.03	Geometry optimization TS	RB3LYP	6-311+G(D)	-728.832717049; Eh
	9-Dec-2021	ch3cooch3-nh2-ts_6311+Gd_ch2cl2	Morán, Lucía	Gaussian; 16; AM64L-G16RevA.03	Geometry optimization TS	RB3LYP	6-311+G(D)	-324.488042682; Eh

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