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Preview	Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy	Solv.	Vibr.	Orb.
	16-Jan-2026	/FG_dataset/group3S/cu/111 cu-14S1-a	Morandi, Santiago	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-199.74440748; eV
	26-Aug-2024	geom54_nox2_w10_LLT	García-Padilla, Eduardo	Gaussian; 16; AM64L-G16RevA.03	Single point Structure	RB3LYP	6-31G(D)	-1411.3415632; Eh
	26-Aug-2024	geom15_nox_w12_LLT	García-Padilla, Eduardo	Gaussian; 16; AM64L-G16RevA.03	Single point Structure	RB3LYP	6-31G(D)	-1240.7371463; Eh
	26-Aug-2024	geom26_w10_nodisp_HLT	García-Padilla, Eduardo	Gaussian; 16; AM64L-G16RevA.03	Single point Structure	RB3LYP	6-311G(D,P)	-764.696809; Eh
	26-Aug-2024	geom15_nox_w11_LLT	García-Padilla, Eduardo	Gaussian; 16; AM64L-G16RevA.03	Single point Structure	RB3LYP	6-31G(D)	-1164.2894463; Eh
	26-Aug-2024	geom26_w10_HLT	García-Padilla, Eduardo	Gaussian; 16; AM64L-G16RevA.03	Single point Structure	RB3LYP	6-311G(D,P)	-764.7286352; Eh
	26-Aug-2024	geom0_w7_opt	García-Padilla, Eduardo	Gaussian; 16; AM64L-G16RevA.03	Geometry optimization Minimum	RBP86	6-31G(D)	-535.042183353; Eh
	6-Sep-2024	/M06L/Ta Ta06O19-0H	Buils, Jordi	ADF; 2019	Single point	M06-L == Not Default ==	TZP	-
	9-May-2024	/Ni/BS1/PCF3_3 RETS	Jover Modrego, Jesús	Gaussian; 09; ES64L-G09RevD.01	Geometry optimization TS	RB3LYP	6-31G SDD GEN*	-1988.46360325; Eh
	9-May-2024	/Ni/BS2/NHC_CF3 OATS	Jover Modrego, Jesús	Gaussian; 16; ES64L-G16RevB.01	Single point Structure	RB3LYP	GEN	-5214.9966875; Eh

Results 75541-75550 of 104126 (Search time: 0.047 seconds).