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Item hits:

Preview	Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy	Solv.	Vibr.	Orb.
	6-Sep-2024	/M06L/Mo Mo01O06-8H	Buils, Jordi	ADF; 2019	Single point	M06-L == Not Default ==	TZP	-
	6-Sep-2024	/B3LYP/PMo P01Mo03O13-3H	Buils, Jordi	ADF; 2019	Single point	B3LYP	TZP	-
	18-Jun-2024	/Transition_states/Co/0001 2423-2321	Morandi, Santiago	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Improved Dimer Method	DFT	-	-
	18-Jun-2024	/Transition_states/Co/0001 2414-2314	Morandi, Santiago	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Improved Dimer Method	DFT	-	-
	16-Jan-2026	/FG_dataset/group3S/pd/111 pd-12S1-a	Morandi, Santiago	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-263.39664105; eV
	23-Jul-2025	/TiO2(110)/Oximes/Formaldoxime/top_Obr config_3	Van Hout, Thomas	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Apr 26 2024 11:19:37) complex	Geometry optimization	DFT	-	-1114.86169239; eV
	19-Mar-2026	/Mo Mo02O07-2H-iso-0	Buils, Jordi	ADF; 2019	Geometry optimization	PBE	TZP	-
	20-Jun-2025	/Mn_proj/Surfaces/112/phonopy/disp_231 disp_231	Benzidi, Hind	vasp; 6.4.2; 20Jul23 (build Apr 19 2024 10:32:06) complex	Single point	DFT	-	-1043.60493214; eV
	20-Jun-2025	/Mn_proj/Surfaces/112/phonopy/disp_200 disp_200	Benzidi, Hind	vasp; 6.4.2; 20Jul23 (build Apr 19 2024 10:32:06) complex	Single point	DFT	-	-1043.62371433; eV
	9-May-2024	/Cu/BS1/PCF3_3 B5	Jover Modrego, Jesús	Gaussian; 09; ES64L-G09RevD.01	Geometry optimization Minimum	RB3LYP	6-31G SDD GEN*	-4586.41507384; Eh

Results 76661-76670 of 104126 (Search time: 0.052 seconds).