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Item hits:

Preview	Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy	Solv.	Vibr.	Orb.
	4-Sep-2023	TSR4	García-Padilla, Eduardo	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization TS	RB3LYP	6-31G SDD GENECP*	-908.820061517; Eh
	18-Feb-2021	/NitroMethane TS_Decomp	Garay Ruiz, Diego	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization TS	RwB97XD	6-311G(D,P)	-670.515087336; Eh
	28-May-2022	/CuAg Ag(111)-3x3-CH2-CO	Dattila, Federico	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-123.48155294; eV
	30-Sep-2021	/DCM/adducts_DCM/add_ch3sh ch3sh-sch2ch3_6311+Gd_ch2cl2	Morán, Lucía	Gaussian; 16; AM64L-G16RevA.03	Geometry optimization Minimum	RB3LYP	6-311+G(D)	-916.325162371; Eh
	30-Sep-2021	/DCM/adducts_DCM/add_ch3och3 ch3och3-sch2ch3_6311+Gd_ch2cl2	Morán, Lucía	Gaussian; 16; AM64L-G16RevA.03	Geometry optimization Minimum	RB3LYP	6-311+G(D)	-632.659694830; Eh
	30-Sep-2021	/DCM/adducts_DCM/add_ch3och3 ch3och3-och2ch3_6311+Gd_ch2cl2	Morán, Lucía	Gaussian; 16; AM64L-G16RevA.03	Geometry optimization Minimum	RB3LYP	6-311+G(D)	-309.647370485; Eh
	30-Sep-2021	/DCM/adducts_DCM/add_ch3oh ch3oh-sch2ch3_6311+Gd	Morán, Lucía	Gaussian; 16; AM64L-G16RevA.03	Geometry optimization Minimum	RB3LYP	6-311+G(D)	-593.344626019; Eh
	30-Sep-2021	/DCM/adducts_DCM/add_ch3oh ch3oh-br_6311+Gd	Morán, Lucía	Gaussian; 16; AM64L-G16RevA.03	Geometry optimization Minimum	RB3LYP	6-311+G GENECP*	-129.104276161; Eh
	30-Sep-2021	/DCM/adducts_DCM/add_ch3och3 ch3och3-cn_6311+Gd	Morán, Lucía	Gaussian; 16; AM64L-G16RevA.03	Geometry optimization Minimum	RB3LYP	6-311+G(D)	-248.061837558; Eh
	30-Sep-2021	/DCM/adducts_DCM/add_ch3oh ch3oh-oh_6311+Gd	Morán, Lucía	Gaussian; 16; AM64L-G16RevA.03	Geometry optimization Minimum	RB3LYP	6-311+G(D)	-191.690998932; Eh

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