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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	geom19_nox_w7_LLT	García-Padilla, Eduardo	Gaussian; 16; AM64L-G16RevA.03	Single point Structure	RB3LYP	6-31G(D)	-858.5315967; Eh
	26-Aug-2024	geom19_nox_w8_LLT	García-Padilla, Eduardo	Gaussian; 16; AM64L-G16RevA.03	Single point Structure	RB3LYP	6-31G(D)	-934.9707605; Eh
	26-Aug-2024	geom120_ae_A	García-Padilla, Eduardo	Gaussian; 16; AM64L-G16RevA.03	Single point Structure	RBP86	6-31G	-6741.4021468; Eh
	25-Jun-2024	/Intermediates/Rh/100 C3H7N_4	Morandi, Santiago	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-388.38981560; eV
	16-Jan-2026	/FG_dataset/amidines/os/0001 os-4aZb-a	Morandi, Santiago	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-610.44046381; eV
	19-Mar-2026	/W W04O15-2H-iso-0	Buils, Jordi	ADF; 2019	Geometry optimization	PBE	TZP	-6.67907438; Eh
	26-Mar-2024	/redCO2 Ag(111)-(3x3)-BMIM-5FF-BMIM-adsorption(+H)	Dattila, Federico	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex	Geometry optimization	DFT	-	-316.92026810; eV
	25-Jun-2024	/Intermediates/Pd/100 C4H8O3_2	Morandi, Santiago	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-323.73517943; eV
	26-Mar-2024	/redCO2 Ag(111)-(3x3)-BMIM-5FF-BMIM-CO2+H	Dattila, Federico	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex	Geometry optimization	DFT	-	-339.61371291; eV
	25-Jun-2024	/Intermediates/Cu/100 C4H9NO_12	Morandi, Santiago	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-252.08681952; eV

Results 53081-53090 of 104124 (Search time: 0.031 seconds).