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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	geom12_nox2_w11_opt	García-Padilla, Eduardo	Gaussian; 16; AM64L-G16RevA.03	Geometry optimization Minimum	RBP86	6-31G(D)	-1487.81444557; Eh
	26-Aug-2024	geom202_nox_w7_LLT	García-Padilla, Eduardo	Gaussian; 16; AM64L-G16RevA.03	Single point Structure	RB3LYP	6-31G(D)	-858.521826; Eh
	26-Aug-2024	geom15_partial_diimine_w4_LLT	García-Padilla, Eduardo	Gaussian; 16; AM64L-G16RevA.03	Single point Structure	RB3LYP	6-31G(D)	-2646.1741671; Eh
	26-Aug-2024	geom54_nox_w9_LLT	García-Padilla, Eduardo	Gaussian; 16; AM64L-G16RevA.03	Single point Structure	RB3LYP	6-31G(D)	-1011.4061748; Eh
	26-Aug-2024	geom276_nox_w8_LLT	García-Padilla, Eduardo	Gaussian; 16; AM64L-G16RevA.03	Single point Structure	RB3LYP	6-31G(D)	-934.9622484; Eh
	26-Aug-2024	geom100_nox_w5_LLT	García-Padilla, Eduardo	Gaussian; 16; AM64L-G16RevA.03	Single point Structure	RB3LYP	6-31G(D)	-705.6407989; Eh
	26-Aug-2024	geom54_w10_LLT	García-Padilla, Eduardo	Gaussian; 16; AM64L-G16RevA.03	Single point Structure	RB3LYP	6-31G(D)	-764.3481837; Eh
	25-Jun-2024	/Intermediates/Ag/110 C3H8S_1	Morandi, Santiago	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex	Geometry optimization	DFT	-	-245.36116256; eV
	19-Mar-2026	/Sand Si02Mo18O62-0H-iso-0	Buils, Jordi	ADF; 2019	Geometry optimization	PBE	TZP	-25.73034709; Eh
	7-Mar-2024	TSB2b	García-Padilla, Eduardo	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RB3LYP	6-31G SDD GENECP*	-1331.62456652; Eh

Results 35871-35880 of 103542 (Search time: 0.022 seconds).