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Preview	Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy	Solv.	Vibr.	Orb.
	18-Jun-2024	/Transition_states/Os/0001 0111-0011	Morandi, Santiago	vasp; 5.3.3; 18Dez12 (build Jan 30 2013 18:03:31) complex	Geometry optimization	DFT	-	-
	30-Jun-2023	/MgO/100/vacancy/O_1 O_1	Seemakurthi, Ranga Rohit	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-375.90398581; eV
	30-Jun-2023	/MgO/100/vacancy/O_2 O_2	Seemakurthi, Ranga Rohit	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-364.65325794; eV
	30-Jun-2023	/gas_phase/N2 N2	Seemakurthi, Ranga Rohit	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-16.62764134; eV
	19-Mar-2026	/PTaW P00Ta01W02O10-2H-iso-4	Buils, Jordi	ADF; 2019	Geometry optimization	PBE	TZP	-4.44777613; Eh
	26-Aug-2024	geom12_w9_nodisp_HLT	García-Padilla, Eduardo	Gaussian; 16; AM64L-G16RevA.03	Single point Structure	RB3LYP	6-311G(D,P)	-688.2199457; Eh
	26-Feb-2024	aupme3ch3	Morán, Lucía	Gaussian; 16; AM64L-G16RevA.03	Geometry optimization TS	RB3LYP	6-311+G SDD GENECP*	-636.913050861; Eh
	26-Feb-2024	sime_6311+Gd	Morán, Lucía	Gaussian; 16; AM64L-G16RevA.03	Geometry optimization Minimum	RB3LYP	6-311+G(D)	-409.375412432; Eh
	26-Feb-2024	s2-_6311+Gd	Morán, Lucía	Gaussian; 16; AM64L-G16RevA.03	Geometry optimization Minimum	RB3LYP	6-311+G(D)	-398.435149932; Eh
	26-Feb-2024	pdph32_water	Morán, Lucía	Gaussian; 16; AM64L-G16RevA.03	Single point Structure	-	6-311+G SDD*	-2201.03341708; Eh

Results 28161-28170 of 103542 (Search time: 0.017 seconds).