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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	geom35_w4_LLT	García-Padilla, Eduardo	Gaussian; 16; AM64L-G16RevA.03	Single point Structure	RB3LYP	6-31G(D)	-3678.7992178; Eh
	26-Aug-2024	geom123_w11_LLT	García-Padilla, Eduardo	Gaussian; 16; AM64L-G16RevA.03	Single point Structure	RB3LYP	6-31G(D)	-840.7810936; Eh
	16-Jan-2026	/BM_dataset/biomass/ni mol3	Morandi, Santiago	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex	Geometry optimization	DFT	-	-585.90651545; eV
	19-Mar-2026	/VMo V01Mo11O39-2H-iso-0	Buils, Jordi	ADF; 2019	Geometry optimization	PBE	TZP	-16.33460797; Eh
	19-Mar-2026	/PW P01W02O11-4H-iso-0	Buils, Jordi	ADF; 2019	Geometry optimization	PBE	TZP	-4.79325026; Eh
	26-Mar-2024	SP_A5b-T	García-Padilla, Eduardo	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	UB3LYP	6-311+G(D,P) SDD GENECP	-1522.3742932; Eh
	26-Mar-2024	SP_A5endo	García-Padilla, Eduardo	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RB3LYP	6-311+G(D,P) SDD GENECP	-1522.442169; Eh
	26-Mar-2024	SP_A5exo	García-Padilla, Eduardo	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RB3LYP	6-311+G(D,P) SDD GENECP	-1522.4480134; Eh
	7-Mar-2024	C1	García-Padilla, Eduardo	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RB3LYP	6-31G SDD GENECP*	-1560.14642605; Eh
	7-Mar-2024	C19b	García-Padilla, Eduardo	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RB3LYP	6-31G GEN*	-963.811976481; Eh

Results 50551-50560 of 104124 (Search time: 0.033 seconds).