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Preview	Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy	Solv.	Vibr.	Orb.
	25-Jun-2024	/Intermediates/Au/100 C10H8	Morandi, Santiago	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-267.60386873; eV
	6-Sep-2024	/PBE/Ta Ta01O5-5H	Buils, Jordi	ADF; 2019	Geometry optimization	PBE	TZP	-2.45975319; Eh
	18-Jun-2024	/Transition_states/Rh/111 2411-1111+1301	Morandi, Santiago	vasp; 5.3.3; 18Dez12 (build Jan 30 2013 18:03:31) complex	Geometry optimization	DFT	-	-
	25-Apr-2024	/Ag/cluster_calcs/Li/4_H2O 4_3400	Seemakurthi, Ranga Rohit	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-59.87755795; eV
	25-Apr-2024	/Ag/cluster_calcs/K/5_H2O 5_5600	Seemakurthi, Ranga Rohit	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-73.13819199; eV
	26-Aug-2024	geom174_nox_w5_LLT	García-Padilla, Eduardo	Gaussian; 16; AM64L-G16RevA.03	Single point Structure	RB3LYP	6-31G(D)	-705.6424619; Eh
	25-Jun-2024	/Intermediates/Au/100 C8H10_1	Morandi, Santiago	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-257.19128485; eV
	6-Sep-2024	/PBE/Ta Ta01O4-3H	Buils, Jordi	ADF; 2019	Geometry optimization	PBE	TZP	-1.92701329; Eh
	18-Jun-2024	/Transition_states/Rh/111 2222-2121	Morandi, Santiago	vasp; 5.3.3; 18Dez12 (build Jan 30 2013 18:03:31) complex	Geometry optimization	DFT	-	-
	18-Jun-2024	/Transition_states/Rh/111 1411-1311	Morandi, Santiago	vasp; 5.3.3; 18Dez12 (build Jan 30 2013 18:03:31) complex	Improved Dimer Method	DFT	-	-

Results 73021-73030 of 104128 (Search time: 0.044 seconds).