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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/Co/0001 2611-2511	Morandi, Santiago	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Improved Dimer Method	DFT	-	-
	16-Jan-2026	/FG_dataset/amides/ir/111 ir-49X1-a	Morandi, Santiago	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-493.87057964; eV
	23-Jul-2024	/Ni_110 Ni-H2O	González Acosta, José Manuel	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-451.03044615; eV
	23-Jul-2024	/Ni_110 Ni-HCOO	González Acosta, José Manuel	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-463.95075107; eV
	23-Jul-2024	/Ni_110 Ni-H	González Acosta, José Manuel	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-440.02010765; eV
	9-May-2024	/Ni/BS1/NHC_CF3 A3	Jover Modrego, Jesús	Gaussian; 16; ES64L-G16RevA.03	Geometry optimization Minimum	RB3LYP	6-31G SDD GEN*	-1787.04783096; Eh
	9-May-2024	/Ni/BS1/NHC_CF3 A2	Jover Modrego, Jesús	Gaussian; 09; ES64L-G09RevD.01	Geometry optimization Minimum	RB3LYP	6-31G SDD GEN*	-3874.35141135; Eh
	9-May-2024	/Ni/BS1/NHC_CF3 RETS	Jover Modrego, Jesús	Gaussian; 16; ES64L-G16RevA.03	Geometry optimization TS	RB3LYP	6-31G SDD GEN*	-1534.51581753; Eh
	6-Sep-2024	/PBE/W W05O17-0H	Buils, Jordi	ADF; 2019	Geometry optimization	PBE	TZP	-7.44794760; Eh
	6-Sep-2024	/PBE/W W05O16-0H	Buils, Jordi	ADF; 2019	Geometry optimization	PBE	TZP	-6.86659771; Eh

Results 73221-73230 of 104128 (Search time: 0.044 seconds).