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Preview	Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy	Solv.	Vibr.	Orb.
	28-Feb-2022	/Mo2O2Se6/Mo2O2Se6_0e/2H/Mo2O2Se6_0e_2H_SHOH_same_BA1 Mo2O2Se6_0e_2H_SHOH_same_BA1	Masaityté, Liudvika	ADF; 2017	Geometry optimization	PBE	TZ2P	-
	28-Feb-2022	/Mo2O2Se6/Mo2O2Se6_0e/2H/Mo2O2Se6_0e_2H_SHSH_diff_BB2 Mo2O2Se6_0e_2H_SHSH_diff_BB2	Masaityté, Liudvika	ADF; 2017	Geometry optimization	PBE	TZ2P	-
	28-Feb-2022	/Mo2O2Se6/Mo2O2Se6_0e/2H/Mo2O2Se6_0e_2H_SHOH_diff_BA2 Mo2O2Se6_0e_2H_SHOH_diff_BA2	Masaityté, Liudvika	ADF; 2017	Geometry optimization	PBE	TZ2P	-
	10-Dec-2021	/redCO2 SnO(001)-Sn(100)-AS-1-HCOO	Dattila, Federico	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex	Geometry optimization	DFT	-	-1152.36161624; eV
	30-Nov-2022	/Oxygen-vacancies/x-ZnZrOx-slab/m-ZnZrOx-2vac/Zn-surf-m-ZnZrOx-2vac m4b-m-ZnZrOx-vac2-ss-6	Morales-Vidal, Jordi	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-423.00588915; eV
	30-Nov-2022	/Oxygen-vacancies/x-ZnZrOx-slab/m-ZnZrOx-2vac/Zn-surf-m-ZnZrOx-2vac m3b-m-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	-	-422.92129408; eV
	9-Dec-2021	crystalNaOCH3_ts_I_acetonitrile	Morán, Lucía	Gaussian; 16; AM64L-G16RevA.03	Geometry optimization TS	RB3LYP	6-311+G GENECP*	-958.239147933; Eh
	9-Dec-2021	ch3cooch3-sch2ch3-ts_6311+Gd_ch2cl2	Morán, Lucía	Gaussian; 16; AM64L-G16RevA.03	Geometry optimization TS	RB3LYP	6-311+G(D)	-746.033397930; Eh
	9-Dec-2021	ch3cooh-oTs-ts_6311+Gd_ch2cl2	Morán, Lucía	Gaussian; 16; AM64L-G16RevA.03	Geometry optimization TS	RB3LYP	6-311+G(D)	-1124.20799371; Eh
	9-Dec-2021	ch3cooh-seh-ts_6311+Gd_ch2cl2	Morán, Lucía	Gaussian; 16; AM64L-G16RevA.03	Geometry optimization TS	RB3LYP	6-311+G(D)	-2631.39779108; Eh

Results 60581-60590 of 104157 (Search time: 0.035 seconds).