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Preview	Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy	Solv.	Vibr.	Orb.
	30-Sep-2021	/DCM/adducts_DCM/add_ch3i ch3i_c6h5_6311+Gd	Morán, Lucía	Gaussian; 16; AM64L-G16RevA.03	Geometry optimization Minimum	RB3LYP	6-311+G GENECP*	-
	30-Sep-2021	/DCM/adducts_DCM/add_ch3oh ch3oh-cn_6311+Gd	Morán, Lucía	Gaussian; 16; AM64L-G16RevA.03	Geometry optimization Minimum	RB3LYP	6-311+G(D)	-
	24-Jul-2020	H5O2_BP	Petrus, Enric	ADF; 2019	Geometry optimization	BP86	TZP	-1.01390186; Eh
	5-May-2020	XPS-6L-ox-Cu-2p-439	Dattila, Federico	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:55:02) gamma-only	Single point	DFT	-	-2188.07072536; eV
	28-May-2022	/CuAg Cu(711)-3x3-CHCO	Dattila, Federico	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-196.82862888; eV
	28-May-2022	/CuAg Cu(711)-3x3-COH	Dattila, Federico	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-187.64385923; eV
	25-Jun-2024	/Intermediates/Au/100 C4H9NO_6	Morandi, Santiago	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-232.66024379; eV
	30-Sep-2021	/DCM/adducts_DCM/add_ch3oh ch3oh-c6h5_6311+Gd_ch2cl2sp	Morán, Lucía	Gaussian; 16; AM64L-G16RevA.03	Single point Structure	RB3LYP	6-311+G(D)	-347.513226193; Eh
	30-Sep-2021	/DCM/adducts_DCM/add_ch3i ch3i-oh_6311+Gd	Morán, Lucía	Gaussian; 16; AM64L-G16RevA.03	Geometry optimization Minimum	RB3LYP	6-311+G GENECP*	-127.244834841; Eh
	12-Jan-2026	/frequencies frq-CH3COOH	Dattila, Federico	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Frequencies	DFT	-	-46.59278218; eV

Results 18171-18180 of 103928 (Search time: 0.012 seconds).