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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 2421-1211+1211	Morandi, Santiago	vasp; 5.3.3; 18Dez12 (build Jan 30 2013 18:03:31) complex	Improved Dimer Method	DFT	-	-
	27-Jul-2024	/Ni_111/TS TS_CO2__CO+O	González Acosta, José Manuel	vasp; 5.3.3; 18Dez12 (build Jan 17 2013 15:17:09) complex	Frequencies	DFT	-	-273.51179482; eV
	30-May-2024	/CO3_react Au100-HCOOH_H	Ibáñez-Alé, Enric	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-
	19-Mar-2026	/Mo Mo07O24-1H-iso-0	Buils, Jordi	ADF; 2019	Geometry optimization	PBE	TZP	-
	26-Aug-2024	geom14_ee_opt	García-Padilla, Eduardo	Gaussian; 16; AM64L-G16RevA.03	Geometry optimization Minimum	RBP86	6-31G	-6614.86418462; Eh
	26-Aug-2024	geom23_w11_LLT	García-Padilla, Eduardo	Gaussian; 16; AM64L-G16RevA.03	Single point Structure	RB3LYP	6-31G(D)	-840.7916661; Eh
	27-Jul-2024	/Ni_111/TS TS_CHO+H__CH2O	González Acosta, José Manuel	vasp; 5.3.3; 18Dez12 (build Jan 17 2013 15:17:09) complex	Frequencies	DFT	-	-272.53106114; eV
	27-Jul-2024	/Ni_111/TS TS_CHO+H__CHOH	González Acosta, José Manuel	vasp; 5.3.3; 18Dez12 (build Jan 17 2013 15:17:09) complex	Frequencies	DFT	-	-273.32386097; eV
	27-Jul-2024	/Ni_111/TS TS_CHO__CH+O	González Acosta, José Manuel	vasp; 5.3.3; 18Dez12 (build Jan 17 2013 15:17:09) complex	Frequencies	DFT	-	-269.59681866; eV
	23-Jul-2025	/TiO2(110)/CxHyS/Methanethial/hollow_M5c-Obr config_1	Van Hout, Thomas	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Apr 26 2024 11:19:37) complex	Geometry optimization	DFT	-	-1101.58303242; eV

Results 79201-79210 of 104126 (Search time: 0.053 seconds).