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Item hits:

Preview	Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy	Solv.	Vibr.	Orb.
	18-Feb-2021	/Chloroform Peroxyformate	Garay Ruiz, Diego	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RwB97XD	6-311G(D,P)	-422.133558609; Eh
	28-May-2022	/CuAg Cu(100)-3x3-Ag-3-CO-CO	Dattila, Federico	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-156.38399030; eV
	7-Mar-2024	SP_C15	García-Padilla, Eduardo	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RB3LYP	6-311+G(D,P) SDD GENECP	-1560.4390813; Eh
	7-Mar-2024	SP_C4	García-Padilla, Eduardo	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RB3LYP	6-311+G(D,P) SDD GENECP	-1676.1887506; Eh
	24-Jan-2020	/opt/Ir/CHBr hcp	Garcia, Sergio Pablo	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Single point	DFT	-	-320.93812151; eV
	24-Jan-2020	/opt/Ni/CBr hcp	Garcia, Sergio Pablo	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Single point	DFT	-	-199.42507303; eV
	24-Jan-2020	/opt/Ni/CH top	Garcia, Sergio Pablo	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Single point	DFT	-	-198.15278643; eV
	24-Jan-2020	/opt/Ir/H top	Garcia, Sergio Pablo	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Single point	DFT	-	-310.41425088; eV
	19-Mar-2026	/VW V01W09O31-1H-iso-0	Buils, Jordi	ADF; 2019	Geometry optimization	PBE	TZP	-13.23716876; Eh
	25-Aug-2020	/Ni_dppf_aryl/TS_OA_Nidppf_PhBr G16_SP_BB_Benzene	Nelson, David	Gaussian; 16; AM64L-G16RevA.03	Single point Structure	RB3LYP	6-311+G(D,P) GENECP	-7573.6451206; Eh

Results 16591-16600 of 103542 (Search time: 0.01 seconds).