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Item hits:

Preview	Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy	Solv.	Vibr.	Orb.
	26-Aug-2024	geom86_nox_w8_LLT	García-Padilla, Eduardo	Gaussian; 16; AM64L-G16RevA.03	Single point Structure	RB3LYP	6-31G(D)	-934.9601343; Eh
	26-Aug-2024	geom86_nox_w5_LLT	García-Padilla, Eduardo	Gaussian; 16; AM64L-G16RevA.03	Single point Structure	RB3LYP	6-31G(D)	-705.6406259; Eh
	26-Aug-2024	geom86_nox_w6_LLT	García-Padilla, Eduardo	Gaussian; 16; AM64L-G16RevA.03	Single point Structure	RB3LYP	6-31G(D)	-782.0889225; Eh
	26-Aug-2024	geom86_w10_LLT	García-Padilla, Eduardo	Gaussian; 16; AM64L-G16RevA.03	Single point Structure	RB3LYP	6-31G(D)	-764.3478108; Eh
	26-Aug-2024	geom86_w11_LLT	García-Padilla, Eduardo	Gaussian; 16; AM64L-G16RevA.03	Single point Structure	RB3LYP	6-31G(D)	-840.7825539; Eh
	26-Aug-2024	geom86_w7_LLT	García-Padilla, Eduardo	Gaussian; 16; AM64L-G16RevA.03	Single point Structure	RB3LYP	6-31G(D)	-535.0247336; Eh
	20-Jun-2025	/Mn_proj/Surfaces/112/phonopy/disp_128 disp_128	Benzidi, Hind	vasp; 6.4.2; 20Jul23 (build Apr 19 2024 10:32:06) complex	Single point	DFT	-	-1043.60306024; eV
	1-Feb-2025	/Profiles/CoNi-Ce₃SmO₇/O-coverage/TS-O-coverage TS-CoNi-Ce₃SmO₇-2O	Morales-Vidal, Jordi	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Apr 26 2024 11:19:37) complex	Geometry optimization	DFT	-	-
	1-Feb-2025	/Profiles/CoNi-Ce₃SmO₇/O-coverage/TS-O-coverage TS-CoNi-Ce₃SmO₇-3O	Morales-Vidal, Jordi	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Apr 26 2024 11:19:37) complex	Geometry optimization	DFT	-	-
	1-Feb-2025	/Profiles/CoNi-Ce₃SmO₇/O-coverage/CO-O-O-coverage CO-O-CoNi-Ce₃SmO₇-6O	Morales-Vidal, Jordi	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Apr 26 2024 11:19:37) complex	Geometry optimization	DFT	-	-

Results 77971-77980 of 104126 (Search time: 0.049 seconds).