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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	hcoo_6311+Gd_aq	Morán, Lucía	Gaussian; 16; AM64L-G16RevA.03	Geometry optimization Minimum	RB3LYP	6-311+G(D)	-189.383533484; Eh
	28-Feb-2022	/Mo2O2Se6/Mo2O2Se6_2e/1H/Mo2O2Se6_SeSite_C Mo2O2Se6_SeSite_C	Masaityté, Liudvika	ADF; 2017	Geometry optimization	PBE	TZ2P	-
	28-Feb-2022	/Mo2O2Se6/Mo2O2Se6_2e/1H/Mo2O2Se6_Osite_A Mo2O2Se6_Osite_A	Masaityté, Liudvika	ADF; 2017	Geometry optimization	PBE	TZ2P	-
	30-Nov-2022	/Oxygen-vacancies/x-ZnZrOx-slab/m-ZnZrOx-2vac/Zn-surf-m-ZnZrOx-2vac m3a-m-ZnZrOx-vac2-s-14	Morales-Vidal, Jordi	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-423.38150877; eV
	30-Nov-2022	/Oxygen-vacancies/x-ZnZrOx-slab/m-ZnZrOx-2vac/Zn-surf-m-ZnZrOx-2vac m3a-m-ZnZrOx-vac2-s-13	Morales-Vidal, Jordi	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-422.51142720; eV
	9-Dec-2021	ch3nh3-c6h5-ts_6311+Gd_ch2cl2	Morán, Lucía	Gaussian; 16; AM64L-G16RevA.03	Geometry optimization TS	RB3LYP	6-311+G(D)	-328.093959691; Eh
	9-Dec-2021	ch3cooh-sch3-ts_6311+Gd_aq	Morán, Lucía	Gaussian; 16; AM64L-G16RevA.03	Geometry optimization TS	RB3LYP	6-311+G(D)	-667.381782631; Eh
	9-Dec-2021	ch3nh3-i-ts_6311+Gd_ch2cl2	Morán, Lucía	Gaussian; 16; AM64L-G16RevA.03	Geometry optimization TS	RB3LYP	6-311+G GENECP*	-107.879572673; Eh
	9-Dec-2021	ch3coo_6311+Gd_aq	Morán, Lucía	Gaussian; 16; AM64L-G16RevA.03	Geometry optimization Minimum	RB3LYP	6-311+G(D)	-228.714695141; Eh
	9-Dec-2021	ch3nh3_6311+Gd_aq	Morán, Lucía	Gaussian; 16; AM64L-G16RevA.03	Geometry optimization Minimum	RB3LYP	6-311+G(D)	-96.3590145011; Eh

Results 59881-59890 of 104128 (Search time: 0.035 seconds).