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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 pCOMe-ptBu	Jover Modrego, Jesús	Gaussian; 16; ES64L-G16RevA.03	Single point Structure	RB3LYP	6-311+G* GEN*	-1838.441243; Eh
	23-Sep-2022	/OATS/large_basis_sets pCl-pNMe2	Jover Modrego, Jesús	Gaussian; 16; ES64L-G16RevA.03	Single point Structure	RB3LYP	6-311+G* GEN*	-2122.0648164; Eh
	23-Sep-2022	/OATS/large_basis_sets pMe-mMe	Jover Modrego, Jesús	Gaussian; 16; ES64L-G16RevA.03	Single point Structure	RB3LYP	6-311+G* GEN*	-1607.0818869; Eh
	24-Oct-2022	/Pd rel	Minotaki, Maria	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-23.18471655; eV
	24-Oct-2022	/Pd dos	Minotaki, Maria	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Single point	DFT	-	-23.18704078; eV
	24-Oct-2022	/Pd sc	Minotaki, Maria	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Single point	DFT	-	-23.17801322; eV
	24-Oct-2022	/Os sc	Minotaki, Maria	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Single point	DFT	-	-23.67875616; eV
	30-Jun-2023	Ni-3xN6-Ni-3xN6-6.50_10	Ruiz, Andrea	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-1979.37715572; eV
	26-Feb-2024	ch3oTf-o-ts_6311+Gd8	Morán, Lucía	Gaussian; 16; AM64L-G16RevA.03	Single point Structure	-	6-311+G(D)	-1076.86395666; Eh
	23-Sep-2022	/OATS/large_basis_sets pCl-ptBu	Jover Modrego, Jesús	Gaussian; 16; ES64L-G16RevA.03	Single point Structure	RB3LYP	6-311+G* GEN*	-2145.3637556; Eh

Results 23921-23930 of 101944 (Search time: 0.014 seconds).