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Preview	Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy	Solv.	Vibr.	Orb.
	1-Jul-2023	pristine-4xN6-pristine-4xN6-8.06_25	Ruiz, Andrea	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-1947.68605263; eV
	15-Nov-2021	AuCoO5_98	Chuong Nguyën, Huu	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jan 31 2018 20:07:36) complex	Single point	DFT	-	-
	15-Nov-2021	AuCoOsmall	Chuong Nguyën, Huu	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jan 31 2018 20:07:36) complex	Single point	DFT	-	-
	22-Sep-2023	TS_1e	Villar-Yanez, Alba	Gaussian; 16; AM64L-G16RevA.03	Geometry optimization TS	RwB97XD	6-311G(D,P)	-2290.14039165; Eh
	22-Sep-2023	TS_2e	Villar-Yanez, Alba	Gaussian; 16; AM64L-G16RevA.03	Geometry optimization TS	RwB97XD	6-311G(D,P)	-2290.13129730; Eh
	26-Feb-2024	ts-nh3-ch3-pdmincomplex	Morán, Lucía	Gaussian; 16; AM64L-G16RevA.03	Geometry optimization TS	RB3LYP	6-311+G SDD GENECP*	-1146.65174393; Eh
	26-Aug-2024	geom20_nox2_w7_LLT	García-Padilla, Eduardo	Gaussian; 16; AM64L-G16RevA.03	Single point Structure	RB3LYP	6-31G(D)	-1182.0243009; Eh
	26-Feb-2024	ch3nh3-ph3-ts_6311+Gd	Morán, Lucía	Gaussian; 16; AM64L-G16RevA.03	Geometry optimization TS	RB3LYP	6-311+G(D)	-439.467160545; Eh
	25-Jun-2024	/Intermediates/Pt/110 C8H10_2	Morandi, Santiago	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex	Geometry optimization	DFT	-	-525.37015386; eV
	6-Sep-2024	/BP86/Nb Nb01O05-4H	Buils, Jordi	ADF; 2019	Single point	BP86	TZP	-

Results 31371-31380 of 104079 (Search time: 0.021 seconds).