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Preview	Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy	Solv.	Vibr.	Orb.
	26-Aug-2024	geom124_nox_w7_LLT	García-Padilla, Eduardo	Gaussian; 16; AM64L-G16RevA.03	Single point Structure	RB3LYP	6-31G(D)	-858.5262176; Eh
	26-Aug-2024	geom1_nox_w10_LLT	García-Padilla, Eduardo	Gaussian; 16; AM64L-G16RevA.03	Single point Structure	RB3LYP	6-31G(D)	-1087.853473; Eh
	26-Aug-2024	geom36_ae_A	García-Padilla, Eduardo	Gaussian; 16; AM64L-G16RevA.03	Single point Structure	RBP86	6-31G	-6741.4040958; Eh
	26-Aug-2024	geom70_w6_LLT	García-Padilla, Eduardo	Gaussian; 16; AM64L-G16RevA.03	Single point Structure	RB3LYP	6-31G(D)	-458.5826925; Eh
	25-Jun-2024	/Intermediates/Ag/111 C2H2O2_3	Morandi, Santiago	vasp; 5.3.3; 18Dez12 (build Jan 30 2013 18:03:31) complex	Geometry optimization	DFT	-	-
	18-Jun-2024	/Transition_states/Ir/111 2213-2201+0011	Morandi, Santiago	vasp; 5.3.3; 18Dez12 (build Jan 30 2013 18:03:31) complex	Geometry optimization	DFT	-	-
	16-Jan-2026	/FG_dataset/amides/os/0001 os-25X1-a	Morandi, Santiago	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-571.01067638; eV
	19-Mar-2026	/VMo V02Mo05O23-1H-iso-0	Buils, Jordi	ADF; 2019	Geometry optimization	PBE	TZP	-9.79585852; Eh
	19-Mar-2026	/PW P01W03O13-0H-iso-0	Buils, Jordi	ADF; 2019	Geometry optimization	PBE	TZP	-5.48348658; Eh
	31-Jul-2023	/M_S_SACs/M_tr_C4S0_C5S2/Fe_tr_C4S0_C5S2 rel_331	Minotaki, Maria	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-646.56969686; eV

Results 52221-52230 of 104124 (Search time: 0.036 seconds).