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Item hits:

Preview	Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy	Solv.	Vibr.	Orb.
	25-Jun-2024	/Intermediates/Rh/100 C10H8	Morandi, Santiago	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-449.55359556; eV
	25-Jun-2024	/Intermediates/Zn/10m10 H2O	Morandi, Santiago	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex	Geometry optimization	DFT	-	-
	18-Jun-2024	/Transition_states/Pt/111 1411-1301+0111	Morandi, Santiago	vasp; 5.3.3; 18Dez12 (build Jan 17 2013 15:17:09) complex	Geometry optimization	DFT	-	-
	9-Dec-2021	ch3cooh-nh2-ts_6311+Gd_aq	Morán, Lucía	Gaussian; 16; AM64L-G16RevA.03	Geometry optimization TS	RB3LYP	6-311+G(D)	-285.167212945; Eh
	9-Dec-2021	ch3cooh_6311+Gd_ch2cl2	Morán, Lucía	Gaussian; 16; AM64L-G16RevA.03	Geometry optimization Minimum	RB3LYP	6-311+G(D)	-229.142372990; Eh
	28-Feb-2022	/Mo2O2Se6/Mo2O2Se6_1e/2H/Mo2O2Se6_1e_2H_SHOH_diff_BA2 Mo2O2Se6_1e_2H_SHOH_diff_BA2	Masaityté, Liudvika	ADF; 2017	Geometry optimization	PBE	TZ2P	-
	9-Dec-2021	ch3cooh-nh3-ts_6311+Gd_aq	Morán, Lucía	Gaussian; 16; AM64L-G16RevA.03	Geometry optimization TS	RB3LYP	6-311+G(D)	-285.692558600; Eh
	9-Dec-2021	ch3cooh-f-ts_6311+Gd_aq	Morán, Lucía	Gaussian; 16; AM64L-G16RevA.03	Geometry optimization TS	RB3LYP	6-311+G(D)	-329.139883482; Eh
	9-Dec-2021	nh3_6311+Gd_ch2cl2	Morán, Lucía	Gaussian; 16; AM64L-G16RevA.03	Geometry optimization Minimum	RB3LYP	6-311+G(D)	-56.5796384472; Eh
	9-Dec-2021	nh3_6311+Gd_aq	Morán, Lucía	Gaussian; 16; AM64L-G16RevA.03	Geometry optimization Minimum	RB3LYP	6-311+G(D)	-56.5804402047; Eh

Results 59851-59860 of 104128 (Search time: 0.041 seconds).