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Preview	Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy	Solv.	Vibr.	Orb.
	25-Jun-2024	/Intermediates/Os/0001 O_2	Morandi, Santiago	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex	Geometry optimization	DFT	-	-
	18-Jun-2024	/Transition_states/Zn/0001 2601-2501	Morandi, Santiago	vasp; 5.3.3; 18Dez12 (build Jan 17 2013 15:17:09) complex	Geometry optimization	DFT	-	-
	26-Aug-2024	geom11_aa_A_LLT_631Gd	García-Padilla, Eduardo	Gaussian; 16; AM64L-G16RevA.03	Single point Structure	RBP86	6-31G(D)	-6869.7971173; Eh
	26-Aug-2024	geom67_nox_w12_LLT	García-Padilla, Eduardo	Gaussian; 16; AM64L-G16RevA.03	Single point Structure	RB3LYP	6-31G(D)	-1240.7266831; Eh
	26-Aug-2024	geom18_w4_LLT	García-Padilla, Eduardo	Gaussian; 16; AM64L-G16RevA.03	Single point Structure	RB3LYP	6-31G(D)	-3678.8074555; Eh
	26-Aug-2024	geom32_w6_LLT	García-Padilla, Eduardo	Gaussian; 16; AM64L-G16RevA.03	Single point Structure	RB3LYP	6-31G(D)	-458.5873832; Eh
	25-Jun-2024	/Intermediates/Cu/100 C7H8	Morandi, Santiago	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-261.38509138; eV
	18-Mar-2026	/SiMo Si01Mo09O31-2H-iso-0	Buils, Jordi	ADF; 2019	Geometry optimization	PBE	TZP	-12.77708834; Eh
	18-Mar-2026	/SiMo Si01Mo09O31-1H-iso-0	Buils, Jordi	ADF; 2019	Geometry optimization	PBE	TZP	-12.81832698; Eh
	18-Mar-2026	/SiMo Si01Mo03O13-1H-iso-0	Buils, Jordi	ADF; 2019	Geometry optimization	PBE	TZP	-5.48771004; Eh

Results 55361-55370 of 104126 (Search time: 0.036 seconds).