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Preview	Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy	Solv.	Vibr.	Orb.
	6-Sep-2024	/PBE/Nb Nb16O49-8H	Buils, Jordi	ADF; 2019	Geometry optimization	PBE	TZP	-23.17226446; Eh
	6-Sep-2024	/PBE/Nb Nb10O28-2H	Buils, Jordi	ADF; 2019	Geometry optimization	PBE	TZP	-13.10047714; Eh
	18-Jun-2024	/Transition_states/Rh/111 2621-2521	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 2621-2522	Morandi, Santiago	vasp; 5.3.3; 18Dez12 (build Jan 30 2013 18:03:31) complex	Geometry optimization	DFT	-	-
	16-Jan-2026	/FG_dataset/amidines/ir/111 ir-4aZh-a	Morandi, Santiago	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-498.79322204; eV
	16-Jan-2026	/FG_dataset/group3S/pd/111 pd-36S1-a	Morandi, Santiago	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-296.69577778; eV
	25-Apr-2024	/Ag/110/K_3_H2O/NEB/CO2+H2O_e_COOH TS	Seemakurthi, Ranga Rohit	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jan 31 2018 20:07:36) complex	Geometry optimization	DFT	-	-252.86347172; eV
	25-Apr-2024	/Ag/110/K_3_H2O/COOH sol_vs37_on	Seemakurthi, Ranga Rohit	vasp; 5.3.5; 31Mar14 (build Jun 18 2014 16:11:06) complex	Geometry optimization	DFT	-	-257.91516121; eV
	25-Apr-2024	/Ag/110/K_3_H2O/slab sol_vs37_on	Seemakurthi, Ranga Rohit	vasp; 5.3.5; 31Mar14 (build Jun 18 2014 16:11:06) complex	Geometry optimization	DFT	-	-231.42310075; eV
	18-Jun-2024	/Transition_states/Rh/111 2201-2101	Morandi, Santiago	vasp; 5.3.3; 18Dez12 (build Jan 30 2013 18:03:31) complex	Geometry optimization	DFT	-	-

Results 71911-71920 of 104408 (Search time: 0.041 seconds).