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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	geom3_w12_nodisp_HLT	García-Padilla, Eduardo	Gaussian; 16; AM64L-G16RevA.03	Single point Structure	RB3LYP	6-311G(D,P)	-917.6432995; Eh
	25-Jun-2024	/Intermediates/Rh/100 C3H8O_1	Morandi, Santiago	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-389.82711328; eV
	20-Jun-2025	/Mn_proj/Surfaces/112/phonopy/disp_245 disp_245	Benzidi, Hind	vasp; 6.4.2; 20Jul23 (build Apr 19 2024 10:32:06) complex	Single point	DFT	-	-1043.61467671; eV
	23-Aug-2018	/gas dioxane	Li, Qiang	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-78.42190141; eV
	8-Nov-2018	/water/complexes aq-nhcalcl3	Besora, Maria	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RB3LYP	6-31+g*	-1849.5290876; Eh
	21-Sep-2018	/2butyne/Pd/111/8H C4H7NT	Navarro-Ruiz, Javier; Cornu, Damien	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jan 31 2018 20:07:36) complex	Geometry optimization	DFT	-	-327.13390999; eV
	30-Sep-2021	/Water/TS_water ch3hcooo-i-ts_6311+Gd	Morán, Lucía	Gaussian; 16; AM64L-G16RevA.03	Geometry optimization TS	RB3LYP	6-311+G GENECP*	-315.821057939; Eh
	8-Nov-2018	/water/complexes aq-nh3oso3	Besora, Maria	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RB3LYP	6-31+g; sdd*	-372.4740325; Eh
	21-Sep-2018	/2butyne/Pd/111/8H C4H6toC4H7NT	Navarro-Ruiz, Javier; Cornu, Damien	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jan 31 2018 20:07:36) complex	Frequencies	DFT	-	-326.72124028; eV
	8-Nov-2018	/water/complexes aq-nhcauph3	Besora, Maria	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RB3LYP	6-31+g; sdd*	-705.0779139; Eh

Results 25901-25910 of 104508 (Search time: 0.015 seconds).