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Preview	Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy	Solv.	Vibr.	Orb.
	25-Jun-2024	/Intermediates/Au/110 C4H10N2_9	Morandi, Santiago	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex	Geometry optimization	DFT	-	-311.09313696; eV
	25-Jun-2024	/Intermediates/Ni/110 C4H8O2_1	Morandi, Santiago	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex	Geometry optimization	DFT	-	-449.70209127; eV
	25-Jun-2024	/Intermediates/Rh/110 C4H10S_2	Morandi, Santiago	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex	Geometry optimization	DFT	-	-570.42238734; eV
	25-Jun-2024	/Intermediates/Pt/110 C3H6S_1	Morandi, Santiago	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex	Geometry optimization	DFT	-	-469.14254987; eV
	25-Jun-2024	/Intermediates/Ir/110 C3H6O	Morandi, Santiago	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex	Geometry optimization	DFT	-	-654.90925487; eV
	25-Jun-2024	/Intermediates/Pd/110 CH3NO2	Morandi, Santiago	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex	Geometry optimization	DFT	-	-398.46095936; eV
	4-Sep-2023	b3pw91SP_H5	García-Padilla, Eduardo	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RB3PW91	6-311+G(D,P) SDD GENECP	-1139.8530108; Eh
	4-Sep-2023	b3pw91SP_I4	García-Padilla, Eduardo	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RB3PW91	6-311+G(D,P) SDD GENECP	-1061.2189644; Eh
	4-Sep-2023	b3pw91SP_I1	García-Padilla, Eduardo	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RB3PW91	6-311+G(D,P) SDD GENECP	-1061.2096251; Eh
	16-Jul-2024	/M_Fe_N_din6_s_c2_02/Zn_Fe_N_din6_s_c2_02 dos	Minotaki, Maria	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Single point	DFT	-	-610.24861720; eV

Results 36541-36550 of 103542 (Search time: 0.021 seconds).