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Preview	Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy	Solv.	Vibr.	Orb.
	23-Jul-2025	/TiO2(110)/CxHyS/Ethanethial/top_Obr config_1	Van Hout, Thomas	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Apr 26 2024 11:19:37) complex	Geometry optimization	DFT	-	-1117.85134739; eV
	26-Aug-2024	geom25_nox2_w5_opt	García-Padilla, Eduardo	Gaussian; 16; AM64L-G16RevA.03	Geometry optimization Minimum	RBP86	6-31G(D)	-1029.16634898; Eh
	9-May-2024	/Pd/BS2/NHC_CF3 A2	Jover Modrego, Jesús	Gaussian; 09; AS64L-G09RevD.01	Single point Structure	RB3LYP	GEN	-3834.6393698; Eh
	9-May-2024	/Pd/BS2/NHC_CF3 A0	Jover Modrego, Jesús	Gaussian; 16; ES64L-G16RevB.01	Single point Structure	RB3LYP	GEN	-1929.3604913; Eh
	6-Sep-2024	/PBE/Mo Mo06O27-12H	Buils, Jordi	ADF; 2019	Geometry optimization	PBE	TZP	-
	18-Jun-2024	/Transition_states/Cd/0001 2323-2212+0111	Morandi, Santiago	vasp; 5.3.3; 18Dez12 (build Jan 30 2013 18:03:31) complex	Geometry optimization	DFT	-	-
	18-Jun-2024	/Transition_states/Cd/0001 2211-2201+0011	Morandi, Santiago	vasp; 5.3.3; 18Dez12 (build Jan 30 2013 18:03:31) complex	Geometry optimization	DFT	-	-
	18-Jun-2024	/Transition_states/Cd/0001 1312-1201+0111	Morandi, Santiago	vasp; 5.3.3; 18Dez12 (build Jan 30 2013 18:03:31) complex	Geometry optimization	DFT	-	-
	20-Jun-2025	/Mn_proj/Surfaces/112/phonopy/disp_273 disp_273	Benzidi, Hind	vasp; 6.4.2; 20Jul23 (build Apr 19 2024 10:32:06) complex	Single point	DFT	-	-1043.61352990; eV
	20-Jun-2025	/Mn_proj/Surfaces/112/phonopy/disp_060 disp_060	Benzidi, Hind	vasp; 6.4.2; 20Jul23 (build Apr 19 2024 10:32:06) complex	Single point	DFT	-	-1043.61606809; eV

Results 75031-75040 of 104126 (Search time: 0.091 seconds).