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Item hits:

Preview	Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy	Solv.	Vibr.	Orb.
	23-Sep-2022	/OATS/large_basis_sets mOMe-pF	Jover Modrego, Jesús	Gaussian; 16; ES64L-G16RevA.03	Single point Structure	RB3LYP	6-311+G* GEN*	-1742.2527789; Eh
	23-Sep-2022	/OATS/large_basis_sets pF-mMe	Jover Modrego, Jesús	Gaussian; 16; ES64L-G16RevA.03	Single point Structure	RB3LYP	6-311+G* GEN*	-1667.0235314; Eh
	23-Sep-2022	/OATS/large_basis_sets pCN-mF	Jover Modrego, Jesús	Gaussian; 16; ES64L-G16RevA.03	Single point Structure	RB3LYP	6-311+G* GEN*	-1719.9697253; Eh
	23-Sep-2022	/OATS/large_basis_sets pF-pCN	Jover Modrego, Jesús	Gaussian; 16; ES64L-G16RevA.03	Single point Structure	RB3LYP	6-311+G* GEN*	-1719.9691131; Eh
	24-Oct-2022	/Os rel	Minotaki, Maria	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-23.68327797; eV
	24-Oct-2022	/Ni dos	Minotaki, Maria	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Single point	DFT	-	-23.48252543; eV
	24-Oct-2022	/Ni sc	Minotaki, Maria	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Single point	DFT	-	-23.47515538; eV
	4-Sep-2023	m06SP_H3	García-Padilla, Eduardo	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RM06	6-311+G(D,P) SDD GENECP	-1139.427029; Eh
	23-Sep-2022	/OATS/large_basis_sets pF-pCOMe	Jover Modrego, Jesús	Gaussian; 16; ES64L-G16RevA.03	Single point Structure	RB3LYP	6-311+G* GEN*	-1780.3961358; Eh
	23-Sep-2022	/OATS/large_basis_sets pCN-pCl	Jover Modrego, Jesús	Gaussian; 16; ES64L-G16RevA.03	Single point Structure	RB3LYP	6-311+G* GEN*	-2080.3267939; Eh

Results 23931-23940 of 101944 (Search time: 0.017 seconds).