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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	partial_wnox2_out_opt	García-Padilla, Eduardo	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RBP86	6-31G	-2474.24852764; Eh
	19-Mar-2026	/AsMoW As01Mo07W04O39-3H-iso-14653500	Buils, Jordi	ADF; 2019; 304	Geometry optimization	PBE	TZP	-16.28672505; Eh
	10-Jul-2022	/redCO2 OD-Cu-287-H2O	Dattila, Federico	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:55:02) gamma-only	Geometry optimization	DFT	-	-1889.18039484; eV
	10-Jul-2022	/redCO2 OD-Cu-277-OCCHOH	Dattila, Federico	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-1912.80242404; eV
	10-Jul-2022	/redCO2 OD-Cu-277-OCCHO	Dattila, Federico	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-1909.16653399; eV
	10-Jul-2022	/redCO2 OD-Cu-277-CHO	Dattila, Federico	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-1892.85094779; eV
	10-Jul-2022	/redCO2 OD-Cu-287-H	Dattila, Federico	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:55:02) gamma-only	Geometry optimization	DFT	-	-1878.02217106; eV
	10-Jul-2022	/redCO2 OD-Cu-287-CO	Dattila, Federico	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:55:02) gamma-only	Geometry optimization	DFT	-	-1890.08548860; eV
	10-Jul-2022	/redCO2 OD-Cu-287-O	Dattila, Federico	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:55:02) gamma-only	Geometry optimization	DFT	-	-1881.11211899; eV
	26-Aug-2024	partialimine_ACN_opt_631Gd	García-Padilla, Eduardo	Gaussian; 16; AM64L-G16RevA.03	Geometry optimization Minimum	RBP86	6-31G(D)	-2340.40016915; Eh

Results 80771-80780 of 104124 (Search time: 0.055 seconds).