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Preview	Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy	Solv.	Vibr.	Orb.
	23-Jul-2024	/Ni_110 Ni-CHO	González Acosta, José Manuel	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-456.04196470; eV
	20-Jun-2025	/Mn_proj/Surfaces/112/phonopy/disp_218 disp_218	Benzidi, Hind	vasp; 6.4.2; 20Jul23 (build Apr 19 2024 10:32:06) complex	Single point	DFT	-	-1043.60622370; eV
	9-May-2024	/Ni/BS1/NHC A3	Jover Modrego, Jesús	Gaussian; 09; ES64L-G09RevD.01	Geometry optimization Minimum	RB3LYP	6-31G SDD GEN*	-1191.62648292; Eh
	9-May-2024	/Ni/BS1/NHC A2	Jover Modrego, Jesús	Gaussian; 09; ES64L-G09RevD.01	Geometry optimization Minimum	RB3LYP	6-31G SDD GEN*	-3278.93519459; Eh
	9-May-2024	/Ni/BS1/PMe3 A5	Jover Modrego, Jesús	Gaussian; 09; ES64L-G09RevD.01	Geometry optimization Minimum	RB3LYP	6-31G SDD GEN*	-1095.40009556; Eh
	9-May-2024	/Ni/BS1/PMe3 A4	Jover Modrego, Jesús	Gaussian; 09; ES64L-G09RevD.01	Geometry optimization Minimum	RB3LYP	6-31G SDD GEN*	-1095.37093181; Eh
	9-May-2024	/Ni/BS1/NHC A1	Jover Modrego, Jesús	Gaussian; 16; ES64L-G16RevA.03	Geometry optimization Minimum	RB3LYP	6-31G SDD GEN*	-3278.87019814; Eh
	9-May-2024	/Ni/BS1/PMe3 OATS	Jover Modrego, Jesús	Gaussian; 16; ES64L-G16RevB.01	Geometry optimization TS	RB3LYP	6-31G SDD GEN*	-3435.12212465; Eh
	9-May-2024	/Ni/BS1/NHC A0	Jover Modrego, Jesús	Gaussian; 09; ES64L-G09RevD.01	Geometry optimization Minimum	RB3LYP	6-31G SDD GEN*	-780.650776772; Eh
	9-May-2024	/Ni/BS1/NHC RETS	Jover Modrego, Jesús	Gaussian; 09; ES64L-G09RevD.01	Geometry optimization TS	RB3LYP	6-31G SDD GEN*	-939.088475474; Eh

Results 75531-75540 of 104126 (Search time: 0.048 seconds).