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Item hits:

Preview	Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy	Solv.	Vibr.	Orb.
	9-Dec-2021	ch3cooh-hcooo-ts_6311+Gd_aq	Morán, Lucía	Gaussian; 16; AM64L-G16RevA.03	Geometry optimization TS	RB3LYP	6-311+G(D)	-493.633197552; Eh
	9-Dec-2021	ch3nh3-nh3-ts_6311+Gd_ch2cl2	Morán, Lucía	Gaussian; 16; AM64L-G16RevA.03	Geometry optimization TS	RB3LYP	6-311+G(D)	-152.892359514; Eh
	28-Feb-2022	/Mo2O2Se6/Mo2O2Se6_1e/2H/Mo2O2Se6_1e_2H_St_St_same_BB1 Mo2O2Se6_1e_2H_St_St_same_BB1	Masaityté, Liudvika	ADF; 2017	Geometry optimization	PBE	TZ2P	-
	1-Mar-2022	110-2x2-Pt-2O	Geiger, Julian	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:55:02) gamma-only	Geometry optimization	DFT	-	-578.49499975; eV
	9-Dec-2021	ch3nh3-nhcho-ts_6311+Gd_ch2cl2	Morán, Lucía	Gaussian; 16; AM64L-G16RevA.03	Geometry optimization TS	RB3LYP	6-311+G(D)	-265.785935516; Eh
	9-Dec-2021	ch3cooh-och2ch3-ts_6311+Gd_aq	Morán, Lucía	Gaussian; 16; AM64L-G16RevA.03	Geometry optimization TS	RB3LYP	6-311+G(D)	-383.720169176; Eh
	9-Dec-2021	ch3cooh-OTf-ts_6311+Gd_aq	Morán, Lucía	Gaussian; 16; AM64L-G16RevA.03	Geometry optimization TS	RB3LYP	6-311+G(D)	-1190.91339388; Eh
	9-Dec-2021	ch3cooch3-f-ts_6311+Gd_ch2cl2	Morán, Lucía	Gaussian; 16; AM64L-G16RevA.03	Geometry optimization TS	RB3LYP	6-311+G(D)	-368.459628474; Eh
	9-Dec-2021	ch3cooh-cooch3-ts_6311+Gd_aq	Morán, Lucía	Gaussian; 16; AM64L-G16RevA.03	Geometry optimization TS	RB3LYP	6-311+G(D)	-457.820983546; Eh
	9-Dec-2021	ch3cooh-sh-ts_6311+Gd_aq	Morán, Lucía	Gaussian; 16; AM64L-G16RevA.03	Geometry optimization TS	RB3LYP	6-311+G(D)	-628.067924096; Eh

Results 59871-59880 of 104128 (Search time: 0.036 seconds).