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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)/CxHyO2-3/Acetic-acid/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	-	-1129.13138164; eV
	22-Apr-2024	/CsSnI3/cubic/PBEsol SOC	Echeverria, Carlos	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Sep 29 2021 13:38:42) complex	Single point	DFT	-	-16.73249594; eV
	6-Sep-2024	/PBE/AsMo As00Mo03O10-2H	Buils, Jordi	ADF; 2019	Geometry optimization	PBE	TZP	-4.12864301; Eh
	25-Jun-2024	/Intermediates/Ni/100 C4H8O3_2	Morandi, Santiago	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-332.36946417; eV
	25-Jun-2024	/Intermediates/Ni/100 C4H8O2_5	Morandi, Santiago	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-325.88879323; eV
	25-Jun-2024	/Intermediates/Ag/100 C4H6_1	Morandi, Santiago	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-179.54137000; eV
	25-Jun-2024	/Intermediates/Cd/0001 C2H2O2	Morandi, Santiago	vasp; 5.3.3; 18Dez12 (build Jan 30 2013 18:03:31) complex	Geometry optimization	DFT	-	-
	18-Jun-2024	/Transition_states/Ru/0001 1312-1212	Morandi, Santiago	vasp; 5.3.3; 18Dez12 (build Apr 2 2013 14:53:31) complex	Frequencies	DFT	-	-
	18-Jun-2024	/Transition_states/Ru/0001 1212-1111	Morandi, Santiago	vasp; 5.3.3; 18Dez12 (build Jan 17 2013 15:17:09) complex	Frequencies	DFT	-	-
	18-Jun-2024	/Transition_states/Ru/0001 1211-1111	Morandi, Santiago	vasp; 5.3.3; 18Dez12 (build Jan 17 2013 15:17:09) complex	Frequencies	DFT	-	-

Results 57051-57060 of 104126 (Search time: 0.033 seconds).