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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)/Amidines/Acetimidamide/hollow_M5c-Oip config_3	Van Hout, Thomas	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Apr 26 2024 11:19:37) complex	Geometry optimization	DFT	-	-1140.34670794; eV
	29-Sep-2025	/References/PBE_D3 co	Morales-Vidal, Jordi	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-14.78034918; eV
	25-Jun-2024	/Intermediates/Cu/110 C4H9NO2_5	Morandi, Santiago	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex	Geometry optimization	DFT	-	-344.02995676; eV
	25-Jun-2024	/Intermediates/Pd/110 C2H5NO_3	Morandi, Santiago	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex	Geometry optimization	DFT	-	-406.49712666; eV
	25-Jun-2024	/Intermediates/Pt/110 C8H7N	Morandi, Santiago	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex	Geometry optimization	DFT	-	-522.46023343; eV
	13-Jun-2024	IP_Cl_C	Aragay, Gemma	TURBOMOLE; 7.0	Geometry optimization	DFT	def2-SVP	-5430.662242558; Eh
	13-Jun-2024	NO3_COSMO	Aragay, Gemma	TURBOMOLE; 7.0	Geometry optimization	DFT	def2-SVP	-280.2759364358; Eh
	25-Jun-2024	/Intermediates/Pt/110 C3H7N_2	Morandi, Santiago	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex	Geometry optimization	DFT	-	-
	13-Jun-2024	Cl_COSMO	Aragay, Gemma	TURBOMOLE; 7.0	Geometry optimization	DFT	def2-SVP	-460.2476299202; Eh
	25-Jun-2024	/Intermediates/Rh/110 C4H9N_2	Morandi, Santiago	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex	Geometry optimization	DFT	-	-

Results 28191-28200 of 103542 (Search time: 0.019 seconds).