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Preview	Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy	Solv.	Vibr.	Orb.
	9-Dec-2021	ch3cooh-cooh-ts_6311+Gd_aq	Morán, Lucía	Gaussian; 16; AM64L-G16RevA.03	Geometry optimization TS	RB3LYP	6-311+G(D)	-418.488605948; Eh
	28-Feb-2022	/Mo2O2Se6/Mo2O2Se6_1e/2H/Mo2O2Se6_1e_2H_SHSH_diff_diff_BB2 Mo2O2Se6_1e_2H_SHSH_diff_diff_BB2	Masaityté, Liudvika	ADF; 2017	Geometry optimization	PBE	TZ2P	-
	28-Feb-2022	/Mo2O2Se6/Mo2O2Se6_1e/2H/Mo2O2Se6_1e_2H_St_S_diff_BC1 Mo2O2Se6_1e_2H_St_S_diff_BC1	Masaityté, Liudvika	ADF; 2017	Geometry optimization	PBE	TZ2P	-
	28-Feb-2022	/Mo2O2Se6/Mo2O2Se6_1e/2H/Mo2O2Se6_1e_2H_St_S_BC2 Mo2O2Se6_1e_2H_St_S_BC2	Masaityté, Liudvika	ADF; 2017	Geometry optimization	PBE	TZ2P	-
	1-Mar-2022	110-2x2-Pt-4O	Geiger, Julian	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:55:02) gamma-only	Geometry optimization	DFT	-	-577.28929367; eV
	1-Mar-2022	110-2x2-Pd-2O	Geiger, Julian	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:55:02) gamma-only	Geometry optimization	DFT	-	-577.55235226; eV
	9-Dec-2021	ch3cooch3-cf3-ts_6311+Gd_ch2cl2	Morán, Lucía	Gaussian; 16; AM64L-G16RevA.03	Geometry optimization TS	RB3LYP	6-311+G(D)	-606.283299685; Eh
	9-Dec-2021	ch3cooh-sch2ch3-ts_6311+Gd_aq	Morán, Lucía	Gaussian; 16; AM64L-G16RevA.03	Geometry optimization TS	RB3LYP	6-311+G(D)	-706.707329398; Eh
	9-Dec-2021	ch3cooh-ash2-ts_6311+Gd_aq	Morán, Lucía	Gaussian; 16; AM64L-G16RevA.03	Geometry optimization TS	RB3LYP	6-311+G(D)	-2466.29857170; Eh
	9-Dec-2021	ch3nh3-och3-ts_6311+Gd_ch2cl2	Morán, Lucía	Gaussian; 16; AM64L-G16RevA.03	Geometry optimization TS	RB3LYP	6-311+G(D)	-211.586879559; Eh

Results 60551-60560 of 104157 (Search time: 0.036 seconds).