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Item hits:

Preview	Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy	Solv.	Vibr.	Orb.
	30-Jun-2023	Pt-3xN6-Pt-4xN6-8.72_21	Ruiz, Andrea	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-1970.55091435; eV
	30-Jun-2023	Ru-3xN6-Ru-3xN6-4.26_03	Ruiz, Andrea	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex	Geometry optimization	DFT	-	-1983.86113102; eV
	30-Jun-2023	Ru-3xN6-Ru-3xN6-7.10_11	Ruiz, Andrea	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex	Geometry optimization	DFT	-	-1983.87804998; eV
	25-Jun-2024	/Intermediates/Ni/110 C4H8_2	Morandi, Santiago	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex	Geometry optimization	DFT	-	-436.23674955; eV
	29-Jan-2024	W_Int5	Garay Ruiz, Diego	ADF; 2016	Geometry optimization	PBE	TZ2P	-
	29-Jan-2024	W_TS3	Garay Ruiz, Diego	ADF; 2016	Single point	PBE	TZ2P	-
	25-Jun-2024	/Intermediates/Ru/10m11 CH2_2	Morandi, Santiago	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex	Geometry optimization	DFT	-	-
	18-Jun-2024	/Transition_states/Os/0001 2324-2316+0011	Morandi, Santiago	vasp; 5.3.3; 18Dez12 (build Jan 30 2013 18:03:31) complex	Geometry optimization	DFT	-	-
	6-Sep-2024	/BP86/Nb H3O	Buils, Jordi	ADF; 2019	Single point	BP86	TZP	-
	23-Jul-2025	/TiO2(110)/Amidines/Acetimidamide/hollow_M5c-Obr config_2	Van Hout, Thomas	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Apr 26 2024 11:19:37) complex	Geometry optimization	DFT	-	-1140.24645615; eV

Results 42831-42840 of 103542 (Search time: 0.024 seconds).