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Item hits:

Preview	Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy	Solv.	Vibr.	Orb.
	16-Jan-2026	/FG_dataset/group3N/au/111 au-37N5-a	Morandi, Santiago	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-212.55263818; eV
	16-Jan-2026	/FG_dataset/aromatics/pt/111 pt-44S1-b	Morandi, Santiago	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-339.16299750; eV
	7-Nov-2024	/Reactivity cube50-1-clean	Ibáñez-Alé, Enric	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Apr 26 2024 11:19:37) complex	Geometry optimization	DFT	-	-480.48124715; eV
	7-Nov-2024	/Reactivity cube75-1-clean	Ibáñez-Alé, Enric	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Apr 26 2024 11:19:37) complex	Geometry optimization	DFT	-	-458.65603584; eV
	26-Aug-2024	pyrrole_phenyl_imine_phenyl_HLT_m062x_ccpvtz	García-Padilla, Eduardo	Gaussian; 16; AM64L-G16RevA.03	Single point Structure	RM062X	CC-PVTZ	-3372.4219292; Eh
	8-Nov-2024	16-TpBrCF3_2Ag_CHCO2Et	Sciortino, Giuseppe	Gaussian; 16; AM64L-G16RevA.03	Geometry optimization Minimum	RB3LYP	LANL2DZ 6-31G(D,P) GEN	-3214.56300053; Eh
	8-Nov-2024	13-TSSec-EthOxyA	Sciortino, Giuseppe	Gaussian; 16; AM64L-G16RevA.03	Geometry optimization Structure	RB3LYP	LANL2DZ 6-31G(D,P) GEN	-3333.73967995; Eh
	8-Nov-2024	19-TpF27Ag_CHCO2Et	Sciortino, Giuseppe	Gaussian; 16; AM64L-G16RevA.03	Geometry optimization Minimum	RB3LYP	LANL2DZ 6-31G(D,P) GEN	-4530.76824975; Eh
	8-Nov-2024	17-TpBr_3Ag_CHCO2Et	Sciortino, Giuseppe	Gaussian; 16; AM64L-G16RevA.03	Geometry optimization Minimum	RB3LYP	LANL2DZ 6-31G(D,P) GEN	-1267.77759698; Eh
	8-Nov-2024	18-TpF27Ag_CHCO2Et	Sciortino, Giuseppe	Gaussian; 16; AM64L-G16RevA.03	Geometry optimization Minimum	RB3LYP	LANL2DZ 6-31G(D,P) GEN	-4530.76821627; Eh

Results 77821-77830 of 104126 (Search time: 0.047 seconds).