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Preview	Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy	Solv.	Vibr.	Orb.
	28-Sep-2021	/cation-accumulation Au(111)-3sqrt3x3sqrt3-Li-t-1461-fs	Dattila, Federico	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:55:02) gamma-only	Single point	DFT	-	-1404.78186922; eV
	10-Jul-2022	/solvation sol-on-OD-Cu-261-H2O	Dattila, Federico	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Nov 7 2017 12:03:20) complex	Geometry optimization	DFT	-	-1849.63446369; eV
	10-Jul-2022	/solvation sol-off-OD-Cu-261-OH	Dattila, Federico	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Nov 7 2017 12:03:20) complex	Geometry optimization	DFT	-	-1845.41245913; eV
	10-Jul-2022	/solvation sol-off-OD-Cu-261-O	Dattila, Federico	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Nov 7 2017 12:03:20) complex	Geometry optimization	DFT	-	-1841.15658933; eV
	10-Jul-2022	/solvation sol-on-OD-Cu-261-OH	Dattila, Federico	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Nov 7 2017 12:03:20) complex	Geometry optimization	DFT	-	-1846.05091594; eV
	10-Jul-2022	/solvation sol-on-OD-Cu-261-O	Dattila, Federico	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Nov 7 2017 12:03:20) complex	Geometry optimization	DFT	-	-1841.74547990; eV
	22-Dec-2021	/LigandCoordination/Hf Int3-MeOH	Garay Ruiz, Diego	ADF; 2016	Geometry optimization	PBE	TZ2P	-
	1-Mar-2022	Ru-3O-2Ce3-28_35	Geiger, Julian	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:55:02) gamma-only	Geometry optimization	DFT	-	-860.24594809; eV
	1-Mar-2022	Ru-3O-2Ce3-30_31	Geiger, Julian	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:55:02) gamma-only	Geometry optimization	DFT	-	-859.53173962; eV
	26-Aug-2024	geom3_nox2_w7_LLT	García-Padilla, Eduardo	Gaussian; 16; AM64L-G16RevA.03	Single point Structure	RB3LYP	6-31G(D)	-1182.0217603; Eh

Results 60161-60170 of 104128 (Search time: 0.038 seconds).