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Preview	Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy	Solv.	Vibr.	Orb.
	18-Jun-2024	/Transition_states/Cd/0001 2316-2215	Morandi, Santiago	vasp; 5.3.3; 18Dez12 (build Jan 30 2013 18:03:31) complex	Geometry optimization	DFT	-	-
	18-Jun-2024	/Transition_states/Cd/0001 2611-2512	Morandi, Santiago	vasp; 5.3.3; 18Dez12 (build Jan 30 2013 18:03:31) complex	Geometry optimization	DFT	-	-
	27-Jul-2024	/Ni_111_adat/TSs_Ni111_adat TS_CO+O+2H__CO+OH+H	González Acosta, José Manuel	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Frequencies	DFT	-	-965.13814661; eV
	27-Jul-2024	/Ni_111_adat/TSs_Ni111_adat TS_CO+2H__CHO+H	González Acosta, José Manuel	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Frequencies	DFT	-	-965.13814661; eV
	27-Jul-2024	/Ni_111_adat/TSs_Ni111_adat TS_CHOH__CH+OH	González Acosta, José Manuel	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Frequencies	DFT	-	-965.13814661; eV
	23-Jul-2025	/TiO2(110)/CxHyS/Ethanethiol/bridge_Obr config_1	Van Hout, Thomas	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Apr 26 2024 11:19:37) complex	Geometry optimization	DFT	-	-1126.95320930; eV
	13-May-2024	/Phosphomolybdates P01Mo09O31-1H	Buils, Jordi	ADF; 2019	Geometry optimization	PBE	TZP	-12.59296662; Eh
	13-May-2024	/Phosphomolybdates P01Mo12O40-0H	Buils, Jordi	ADF; 2019	Geometry optimization	PBE	TZP	-16.34973335; Eh
	26-Aug-2024	geom151_nox_w10_LLT	García-Padilla, Eduardo	Gaussian; 16; AM64L-G16RevA.03	Single point Structure	RB3LYP	6-31G(D)	-1087.8423014; Eh
	6-Sep-2024	/PBE/Mo Mo03O10-1H	Buils, Jordi	ADF; 2019	Geometry optimization	PBE	TZP	-

Results 72771-72780 of 104128 (Search time: 0.043 seconds).