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Preview	Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy	Solv.	Vibr.	Orb.
	26-Aug-2024	geom2_nox2_w6_opt	García-Padilla, Eduardo	Gaussian; 16; AM64L-G16RevA.03	Geometry optimization Minimum	RBP86	6-31G(D)	-1105.60495470; Eh
	26-Aug-2024	geom10_nox2_w4_LLT	García-Padilla, Eduardo	Gaussian; 16; AM64L-G16RevA.03	Single point Structure	RB3LYP	6-31G(D)	-952.6959487; Eh
	25-Jun-2024	/Intermediates/Au/100 C8H10_4	Morandi, Santiago	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-257.27283889; eV
	25-Jun-2024	/Intermediates/Au/100 C8H6S_1	Morandi, Santiago	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-245.56757899; eV
	6-Sep-2024	/PBE/Ta Ta01O5-3H	Buils, Jordi	ADF; 2019	Geometry optimization	PBE	TZP	-2.45405641; Eh
	6-Sep-2024	/PBE/Ta Ta01O4-4H	Buils, Jordi	ADF; 2019	Geometry optimization	PBE	TZP	-1.88192986; Eh
	18-Jun-2024	/Transition_states/Rh/111 1112-1011	Morandi, Santiago	vasp; 5.3.3; 18Dez12 (build Jan 30 2013 18:03:31) complex	Geometry optimization	DFT	-	-
	25-Apr-2024	/Ag/cluster_calcs/Li/3_H2O 3_4400	Seemakurthi, Ranga Rohit	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-44.93458119; eV
	25-Jun-2024	/Intermediates/Au/100 C6H7N_1	Morandi, Santiago	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-236.13344763; eV
	25-Jun-2024	/Intermediates/Au/100 C8H10	Morandi, Santiago	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-257.19624281; eV

Results 71311-71320 of 104445 (Search time: 0.04 seconds).