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Preview	Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy	Solv.	Vibr.	Orb.
	25-Apr-2024	/Ag/cluster_calcs/Cs/6_H2O 6_5600	Seemakurthi, Ranga Rohit	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-87.61956346; eV
	25-Apr-2024	/Ag/cluster_calcs/Cs/6_H2O 6_4750	Seemakurthi, Ranga Rohit	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-87.91443406; eV
	26-Aug-2024	geom10_nox_w4_LLT	García-Padilla, Eduardo	Gaussian; 16; AM64L-G16RevA.03	Single point Structure	RB3LYP	6-31G(D)	-629.2107919; Eh
	26-Aug-2024	geom5_w12_HLT	García-Padilla, Eduardo	Gaussian; 16; AM64L-G16RevA.03	Single point Structure	RB3LYP	6-311G(D,P)	-917.6804794; Eh
	26-Aug-2024	geom176_w7_LLT	García-Padilla, Eduardo	Gaussian; 16; AM64L-G16RevA.03	Single point Structure	RB3LYP	6-31G(D)	-535.0184996; Eh
	6-Sep-2024	/PBE/Ta Ta05O16-1H	Buils, Jordi	ADF; 2019	Geometry optimization	PBE	TZP	-7.60007199; Eh
	18-Jun-2024	/Transition_states/Rh/111 2421-1211+1211	Morandi, Santiago	vasp; 5.3.3; 18Dez12 (build Jan 17 2013 15:17:09) complex	Geometry optimization	DFT	-	-
	18-Jun-2024	/Transition_states/Rh/111 2011-1011+1001	Morandi, Santiago	vasp; 5.3.3; 18Dez12 (build Jan 30 2013 18:03:31) complex	Geometry optimization	DFT	-	-
	25-Apr-2024	/Ag/cluster_calcs/Cs/6_H2O 6_3800	Seemakurthi, Ranga Rohit	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-87.72752506; eV
	25-Apr-2024	/Ag/cluster_calcs/Cs/6_H2O 6_3900	Seemakurthi, Ranga Rohit	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-87.61115441; eV

Results 71281-71290 of 104445 (Search time: 0.043 seconds).