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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 SnO(001)-Sn(100)-AS-3-CO	Dattila, Federico	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex	Geometry optimization	DFT	-	-1140.71419358; eV
	10-Dec-2021	/redCO2 SnO(001)-Sn(100)-AS-2-H	Dattila, Federico	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex	Geometry optimization	DFT	-	-1128.23024938; eV
	30-Nov-2022	/Oxygen-vacancies/x-ZnZrOx-slab/c-ZnZrOx-2vac/Zn-surf-c-ZnZrOx-2vac m1b-c-ZnZrOx-vac2-s-11	Morales-Vidal, Jordi	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-421.32913514; eV
	30-Nov-2022	/Oxygen-vacancies/x-ZnZrOx-slab/c-ZnZrOx-2vac/Zn-surf-c-ZnZrOx-2vac m1b-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	-	-422.72539175; eV
	30-Nov-2022	/Oxygen-vacancies/x-ZnZrOx-slab/c-ZnZrOx-2vac/Zn-surf-c-ZnZrOx-2vac m1b-c-ZnZrOx-vac2-s-12	Morales-Vidal, Jordi	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-422.13314244; eV
	30-Nov-2022	/Oxygen-vacancies/x-ZnZrOx-slab/c-ZnZrOx-2vac/Zn-surf-c-ZnZrOx-2vac m1b-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	-	-422.72532414; eV
	9-Dec-2021	ch3cooch3-ash2-ts_6311+Gd_ch2cl2	Morán, Lucía	Gaussian; 16; AM64L-G16RevA.03	Geometry optimization TS	RB3LYP	6-311+G(D)	-2505.62197711; Eh
	9-Dec-2021	ch3cooh-ph2-ts_6311+Gd_ch2cl2	Morán, Lucía	Gaussian; 16; AM64L-G16RevA.03	Geometry optimization TS	RB3LYP	6-311+G(D)	-571.780169629; Eh
	10-Dec-2021	/AIMD SnO(001)-Sn(100)-AIMD-it-1	Dattila, Federico	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex	Ab-Initio Molecular Dynamics	DFT	-	-1034.79772768; eV
	25-Jun-2024	/Intermediates/Rh/100 C9H8_1	Morandi, Santiago	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-439.61211145; eV

Results 59921-59930 of 104128 (Search time: 0.036 seconds).