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Item hits:

Preview	Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy	Solv.	Vibr.	Orb.
	6-Sep-2024	/PBE/Mo Mo04O13-2H	Buils, Jordi	ADF; 2019	Geometry optimization	PBE	TZP	-
	18-Jun-2024	/Transition_states/Cd/0001 2414-2314	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 2315-2214	Morandi, Santiago	vasp; 5.3.3; 18Dez12 (build Jan 30 2013 18:03:31) complex	Geometry optimization	DFT	-	-
	27-Jul-2024	/Ni_211/TS TS_COH+H__CHOH	González Acosta, José Manuel	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Frequencies	DFT	-	-655.91186952; eV
	27-Jul-2024	/Ni_211/TS TS_COOH__CO+OH	González Acosta, José Manuel	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Frequencies	DFT	-	-659.48713508; eV
	23-Jul-2025	/TiO2(110)/CxHyS/Ethanethiol/hollow_M5c-Obr config_3	Van Hout, Thomas	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Apr 26 2024 11:19:37) complex	Geometry optimization	DFT	-	-1126.78602017; eV
	13-May-2024	/Phosphomolybdates P01Mo09O31-3H	Buils, Jordi	ADF; 2019	Geometry optimization	PBE	TZP	-12.47773199; Eh
	13-May-2024	/Phosphomolybdates P01Mo03O13-2H	Buils, Jordi	ADF; 2019	Geometry optimization	PBE	TZP	-5.33519232; Eh
	13-May-2024	/Phosphomolybdates P00Mo06O21-2H	Buils, Jordi	ADF; 2019	Geometry optimization	PBE	TZP	-8.89914192; Eh
	13-May-2024	/Phosphomolybdates P01Mo05O19-0H	Buils, Jordi	ADF; 2019	Geometry optimization	PBE	TZP	-7.82085395; Eh

Results 75071-75080 of 104126 (Search time: 0.047 seconds).