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Item hits:

Preview	Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy	Solv.	Vibr.	Orb.
	25-Jun-2024	/Intermediates/Pt/110 CH3NO	Morandi, Santiago	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex	Geometry optimization	DFT	-	-449.52006685; eV
	25-Jun-2024	/Intermediates/Au/110 C3H9N_1	Morandi, Santiago	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex	Geometry optimization	DFT	-	-
	16-Feb-2023	/M_S_din6_as_c2_36/Au_S_din6_as_c2_36 rel_331	Minotaki, Maria	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-600.96925539; eV
	16-Feb-2023	/M_S_din6_as_c2_36/Au_S_din6_as_c2_36 rel_111	Minotaki, Maria	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-600.64651386; eV
	24-Apr-2020	Pd111_Bsub-h06	Fako, Edvin	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-203.99845899; eV
	25-Jun-2024	/Intermediates/Ir/110 C4H10N2_14	Morandi, Santiago	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex	Geometry optimization	DFT	-	-689.18636666; eV
	25-Jun-2024	/Intermediates/Ni/110 C8H7N	Morandi, Santiago	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex	Geometry optimization	DFT	-	-478.37670868; eV
	25-Jun-2024	/Intermediates/Pd/110 CH3NO_1	Morandi, Santiago	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex	Geometry optimization	DFT	-	-389.70401637; eV
	6-Sep-2024	/BP86/Nb Nb02O07-2H	Buils, Jordi	ADF; 2019	Single point	BP86	TZP	-
	25-Jun-2024	/Intermediates/Pt/110 C2H5N_1	Morandi, Santiago	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex	Geometry optimization	DFT	-	-

Results 27611-27620 of 103542 (Search time: 0.018 seconds).