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Item hits:

Preview	Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy	Solv.	Vibr.	Orb.
	28-Feb-2022	/Mo2O2Se6/Mo2O2Se6_2e/2H/Mo2O2Se6_2H_SHSH_diff_BB3 Mo2O2Se6_2H_SHSH_diff_BB3	Masaityté, Liudvika	ADF; 2017	Geometry optimization	PBE	TZ2P	-
	30-Nov-2022	/Oxygen-vacancies/x-ZnZrOx-slab/m-ZnZrOx-2vac/Zn-surf-m-ZnZrOx-2vac m4b-m-ZnZrOx-vac2-ss-7	Morales-Vidal, Jordi	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-422.79583716; eV
	9-Dec-2021	ch3cooch3-oTf-ts_6311+Gd_ch2cl2	Morán, Lucía	Gaussian; 16; AM64L-G16RevA.03	Geometry optimization TS	RB3LYP	6-311+G(D)	-1230.22648814; Eh
	9-Dec-2021	ch3i-nacl-ts_6311+Gd_acetonitrile	Morán, Lucía	Gaussian; 16; AM64L-G16RevA.03	Geometry optimization TS	RB3LYP	6-311+G GENECP*	-673.927807327; Eh
	9-Dec-2021	ch3cooh-sch2ch3-ts_6311+Gd_ch2cl2	Morán, Lucía	Gaussian; 16; AM64L-G16RevA.03	Geometry optimization TS	RB3LYP	6-311+G(D)	-706.700230544; Eh
	9-Dec-2021	ch3cooch3-sh-ts_6311+Gd_ch2cl2	Morán, Lucía	Gaussian; 16; AM64L-G16RevA.03	Geometry optimization TS	RB3LYP	6-311+G(D)	-667.390932566; Eh
	9-Dec-2021	ch3cooh-cf3-ts_6311+Gd_ch2cl2	Morán, Lucía	Gaussian; 16; AM64L-G16RevA.03	Geometry optimization TS	RB3LYP	6-311+G(D)	-566.949518928; Eh
	9-Dec-2021	ch3cooh-i-ts_6311+Gd_ch2cl2	Morán, Lucía	Gaussian; 16; AM64L-G16RevA.03	Geometry optimization TS	RB3LYP	6-311+G GENECP*	-240.663980476; Eh
	9-Dec-2021	ch3cooh-och3-ts_6311+Gd_ch2cl2	Morán, Lucía	Gaussian; 16; AM64L-G16RevA.03	Geometry optimization TS	RB3LYP	6-311+G(D)	-344.368209442; Eh
	9-Dec-2021	ch3cooch3-cooch3-ts_6311+Gd_ch2cl2	Morán, Lucía	Gaussian; 16; AM64L-G16RevA.03	Geometry optimization TS	RB3LYP	6-311+G(D)	-497.135254883; Eh

Results 59901-59910 of 104128 (Search time: 0.038 seconds).