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Item hits:

Preview	Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy	Solv.	Vibr.	Orb.
	26-Aug-2024	geom17_nox_w12_LLT	García-Padilla, Eduardo	Gaussian; 16; AM64L-G16RevA.03	Single point Structure	RB3LYP	6-31G(D)	-1240.7334076; Eh
	26-Aug-2024	geom110_nox_w7_LLT	García-Padilla, Eduardo	Gaussian; 16; AM64L-G16RevA.03	Single point Structure	RB3LYP	6-31G(D)	-858.5302674; Eh
	26-Aug-2024	geom2_w6_opt	García-Padilla, Eduardo	Gaussian; 16; AM64L-G16RevA.03	Geometry optimization Minimum	RBP86	6-31G(D)	-458.601210359; Eh
	25-Jun-2024	/Intermediates/Au/100 C4H10S_4	Morandi, Santiago	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-225.41593163; eV
	25-Jun-2024	/Intermediates/Ni/100 C6H6O_1	Morandi, Santiago	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-330.95673221; eV
	25-Jun-2024	/Intermediates/Ni/100 C6H6S_1	Morandi, Santiago	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-328.67317899; eV
	18-Jun-2024	/Transition_states/Ru/0001 2122-2011+0111	Morandi, Santiago	vasp; 5.3.3; 18Dez12 (build Apr 2 2013 14:53:31) complex	Improved Dimer Method	DFT	-	-
	19-Mar-2026	/Energy-profiles/FF-to-HF/FF-to-meso-HF-Ag-4S FFH-FF-Ag-4S(111)	Morales-Vidal, Jordi	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Apr 26 2024 11:19:37) complex	Geometry optimization	DFT	-	-354.65683904; eV
	6-Sep-2024	/PBE/PMo P00Mo02O07-1H	Buils, Jordi	ADF; 2019	Geometry optimization	PBE	TZP	-2.95895922; Eh
	25-Jun-2024	/Intermediates/Au/100 C3H8S_2	Morandi, Santiago	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-208.77487785; eV

Results 72361-72370 of 104259 (Search time: 0.043 seconds).