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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	geom94_nox_w5_LLT	García-Padilla, Eduardo	Gaussian; 16; AM64L-G16RevA.03	Single point Structure	RB3LYP	6-31G(D)	-705.6349225; Eh
	26-Aug-2024	geom94_ae_A	García-Padilla, Eduardo	Gaussian; 16; AM64L-G16RevA.03	Single point Structure	RBP86	6-31G	-6741.4069849; Eh
	19-Nov-2024	/Ag/cluster_calcs/K_1/6_H2O 6_9300	Seemakurthi, Ranga Rohit	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-87.69819864; eV
	19-Nov-2024	/Ag/cluster_calcs/K_1/6_H2O 6_8900	Seemakurthi, Ranga Rohit	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-87.88090061; eV
	6-Sep-2024	/M06L/W W01O04-0H	Buils, Jordi	ADF; 2019	Single point	M06-L == Not Default ==	TZP	-
	6-Sep-2024	/M06L/W H4O2	Buils, Jordi	ADF; 2019	Single point	M06-L == Not Default ==	TZP	-
	16-Jan-2026	/FG_dataset/group3N/cu/111 cu-27N1-a	Morandi, Santiago	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-224.62048971; eV
	16-Jan-2026	/FG_dataset/aromatics/cu/111 cu-4411-a	Morandi, Santiago	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-228.32128658; eV
	19-Nov-2024	/Ag/cluster_calcs/K_1/6_H2O 6_6900	Seemakurthi, Ranga Rohit	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-87.59724066; eV
	19-Nov-2024	/Ag/cluster_calcs/K_1/6_H2O 6_5300	Seemakurthi, Ranga Rohit	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-87.92537876; eV

Results 79081-79090 of 104126 (Search time: 0.055 seconds).