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Item hits:

Preview	Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy	Solv.	Vibr.	Orb.
	23-Jul-2024	/Ni_110 Ni-O	González Acosta, José Manuel	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-443.36570067; eV
	26-Aug-2024	geom273_nox_w8_LLT	García-Padilla, Eduardo	Gaussian; 16; AM64L-G16RevA.03	Single point Structure	RB3LYP	6-31G(D)	-934.9614407; Eh
	26-Aug-2024	geom15_nox_w8_LLT	García-Padilla, Eduardo	Gaussian; 16; AM64L-G16RevA.03	Single point Structure	RB3LYP	6-31G(D)	-934.9679983; Eh
	9-May-2024	/Ni/BS1/NHC_CF3 A1	Jover Modrego, Jesús	Gaussian; 16; ES64L-G16RevA.03	Geometry optimization Minimum	RB3LYP	6-31G SDD GEN*	-3874.30114540; Eh
	9-May-2024	/Ni/BS1/NHC_CF3 TMTS	Jover Modrego, Jesús	Gaussian; 16; ES64L-G16RevA.03	Geometry optimization TS	RB3LYP	6-31G SDD GEN*	-1787.01166505; Eh
	9-May-2024	/Ni/BS1/NHC_CF3 A4	Jover Modrego, Jesús	Gaussian; 16; ES64L-G16RevA.03	Geometry optimization Minimum	RB3LYP	6-31G SDD GEN*	-1534.52600552; Eh
	9-May-2024	/Ni/BS1/NHC_CF3 OATS	Jover Modrego, Jesús	Gaussian; 16; ES64L-G16RevB.01	Geometry optimization TS	RB3LYP	6-31G SDD GEN*	-3874.28558067; Eh
	9-May-2024	/Ni/BS1/NHC_CF3 A5	Jover Modrego, Jesús	Gaussian; 16; ES64L-G16RevA.03	Geometry optimization Minimum	RB3LYP	6-31G SDD GEN*	-1534.56155468; Eh
	9-May-2024	/Cu/BS2/PCF3_3 B5	Jover Modrego, Jesús	Gaussian; 09; ES64L-G09RevD.01	Single point Structure	RB3LYP	GEN	-6033.1079376; Eh
	9-May-2024	/Cu/BS2/PCF3_3 B4	Jover Modrego, Jesús	Gaussian; 09; ES64L-G09RevD.01	Single point Structure	RB3LYP	GEN	-6033.016402; Eh

Results 76101-76110 of 104126 (Search time: 0.045 seconds).