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Item hits:

Preview	Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy	Solv.	Vibr.	Orb.
	26-Aug-2024	geom52_nox_w5_LLT	García-Padilla, Eduardo	Gaussian; 16; AM64L-G16RevA.03	Single point Structure	RB3LYP	6-31G(D)	-705.6472632; Eh
	9-May-2024	/Pd/BS1/PMe3 A1	Jover Modrego, Jesús	Gaussian; 09; ES64L-G09RevD.01	Geometry optimization Minimum	RB3LYP	6-31G SDD GEN*	-3392.15285441; Eh
	9-May-2024	/Pd/BS1/PMe3 A0	Jover Modrego, Jesús	Gaussian; 09; ES64L-G09RevD.01	Geometry optimization Minimum	RB3LYP	6-31G SDD GEN*	-1050.21674054; Eh
	9-May-2024	/Pd/BS1/PMe3 TMTS	Jover Modrego, Jesús	Gaussian; 09; ES64L-G09RevD.01	Geometry optimization TS	RB3LYP	6-31G SDD GEN*	-1304.84067142; Eh
	9-May-2024	/Pd/BS1/PMe3 A5	Jover Modrego, Jesús	Gaussian; 09; ES64L-G09RevD.01	Geometry optimization Minimum	RB3LYP	6-31G SDD GEN*	-1052.41247478; Eh
	9-May-2024	/Pd/BS1/PMe3 A4	Jover Modrego, Jesús	Gaussian; 09; ES64L-G09RevD.01	Geometry optimization Minimum	RB3LYP	6-31G SDD GEN*	-1052.36053965; Eh
	9-May-2024	/Pd/BS1/PMe3 OATS	Jover Modrego, Jesús	Gaussian; 09; ES64L-G09RevD.01	Geometry optimization TS	RB3LYP	6-31G SDD GEN*	-3392.14163658; Eh
	9-May-2024	/Pd/BS1/NHC RETS	Jover Modrego, Jesús	Gaussian; 09; AS64L-G09RevD.01	Geometry optimization TS	RB3LYP	6-31G SDD GEN*	-896.074505777; Eh
	26-Aug-2024	geom25_nox_w9_LLT	García-Padilla, Eduardo	Gaussian; 16; AM64L-G16RevA.03	Single point Structure	RB3LYP	6-31G(D)	-1011.4069526; Eh
	16-Jan-2026	/FG_dataset/group3S/cu/111 cu-4aS5-a	Morandi, Santiago	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-249.76213547; eV

Results 76761-76770 of 104126 (Search time: 0.045 seconds).