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Preview	Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy	Solv.	Vibr.	Orb.
	20-Jun-2025	/Mn_proj/Surfaces/112/phonopy/disp_262 disp_262	Benzidi, Hind	vasp; 6.4.2; 20Jul23 (build Apr 19 2024 10:32:06) complex	Single point	DFT	-	-1043.61221255; eV
	26-Feb-2024	ts-ph2-ch3-pdmincomplex_ch2cl2	Morán, Lucía	Gaussian; 16; AM64L-G16RevA.03	Geometry optimization TS	RB3LYP	6-311+G SDD GENECP*	-1432.77575635; Eh
	26-Feb-2024	ts-ph2-ch3-ptmincomplex_ch2cl2	Morán, Lucía	Gaussian; 16; AM64L-G16RevA.03	Geometry optimization TS	RB3LYP	6-311+G SDD GENECP*	-1424.25958951; Eh
	26-Feb-2024	ch3nhc-ph2-ts_6311+Gd	Morán, Lucía	Gaussian; 16; AM64L-G16RevA.03	Geometry optimization TS	RB3LYP	6-311+G(D)	-592.161707734; Eh
	26-Feb-2024	ch3i-co-ts_6311+Gd	Morán, Lucía	Gaussian; 16; AM64L-G16RevA.03	Geometry optimization TS	RB3LYP	6-311+G GENECP*	-164.617562374; Eh
	26-Feb-2024	ch3i-ch3-ts_6311+Gd	Morán, Lucía	Gaussian; 16; AM64L-G16RevA.03	Single point Structure	RB3LYP	6-311+G GENECP*	-91.2675806051; Eh
	26-Feb-2024	ch3ph2-o-ts_6311+Gd	Morán, Lucía	Gaussian; 16; AM64L-G16RevA.03	Geometry optimization TS	RB3LYP	6-311+G(D)	-457.763747799; Eh
	26-Feb-2024	ch3h2_6311+Gd	Morán, Lucía	Gaussian; 16; AM64L-G16RevA.03	Geometry optimization Minimum	RB3LYP	6-311+G(D)	-40.8584213657; Eh
	3-Apr-2024	TSF3	García-Padilla, Eduardo	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization TS	RB3LYP	6-31G SDD GENECP*	-1213.64180567; Eh
	14-Jun-2024	/Coadsorption Cu111-OH_B-OH_B-OH_B-OH_B-OH_B-OH_B	Ibáñez-Alé, Enric	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-

Results 53971-53980 of 104126 (Search time: 0.031 seconds).