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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	geom124_nox_w5_LLT	García-Padilla, Eduardo	Gaussian; 16; AM64L-G16RevA.03	Single point Structure	RB3LYP	6-31G(D)	-705.6441075; Eh
	26-Aug-2024	geom1_nox3_w5_LLT	García-Padilla, Eduardo	Gaussian; 16; AM64L-G16RevA.03	Single point Structure	RB3LYP	6-31G(D)	-1352.636102; Eh
	26-Aug-2024	geom70_nox_w9_LLT	García-Padilla, Eduardo	Gaussian; 16; AM64L-G16RevA.03	Single point Structure	RB3LYP	6-31G(D)	-1011.4018886; Eh
	26-Aug-2024	geom35_w9_LLT	García-Padilla, Eduardo	Gaussian; 16; AM64L-G16RevA.03	Single point Structure	RB3LYP	6-31G(D)	-687.9062483; Eh
	16-Jan-2026	/FG_dataset/amidines/os/0001 os-38Z3-a	Morandi, Santiago	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-593.41974618; eV
	16-Jan-2026	/FG_dataset/amides/os/0001 os-37X1-a	Morandi, Santiago	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-587.82561665; eV
	16-Jan-2026	/BM_dataset/biomass/ni mol1	Morandi, Santiago	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex	Geometry optimization	DFT	-	-699.00318364; eV
	31-Jul-2023	/M_P_SACs/M_sq_C5P2_s1/Au_sq_C5P2_s1 rel_331	Minotaki, Maria	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-636.67758137; eV
	31-Jul-2023	/M_P_SACs/M_sq_C5P2_d2/Au_sq_C5P2_d2 rel_331	Minotaki, Maria	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-636.40946318; eV
	31-Jul-2023	/M_P_SACs/M_sq_C5P2_d2/Cd_sq_C5P2_d2 rel_331	Minotaki, Maria	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-634.74661870; eV

Results 52421-52430 of 104124 (Search time: 0.032 seconds).