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Item hits:

Preview	Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy	Solv.	Vibr.	Orb.
	16-Feb-2021	/CO2-adsorption CO₂-au-H2O-CO2-t-2976-fs	Dattila, Federico	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Single point	DFT	-	-1425.24314983; eV
	16-Feb-2021	/CO2-adsorption CO₂-au-H2O-CO2-t-2969-fs	Dattila, Federico	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Single point	DFT	-	-1424.22534115; eV
	16-Feb-2021	/CO2-adsorption CO₂-au-H2O-CO2-t-2975-fs	Dattila, Federico	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Single point	DFT	-	-1424.93710304; eV
	30-Sep-2021	/DCM/TS_DCM ch3nhcho-f-ts_6311+Gd_ch2cl2	Morán, Lucía	Gaussian; 16; AM64L-G16RevA.03	Geometry optimization TS	RB3LYP	6-311+G(D)	-309.225873831; Eh
	30-Sep-2021	/DCM/adducts_DCM/add_ch3f ch3f-br_6311+Gd	Morán, Lucía	Gaussian; 16; AM64L-G16RevA.03	Geometry optimization Minimum	RB3LYP	6-311+G GENECP*	-153.137860191; Eh
	30-Sep-2021	/DCM/TS_DCM ch3sch2ch3-i-ts_6311+Gd_ch2cl2	Morán, Lucía	Gaussian; 16; AM64L-G16RevA.03	Geometry optimization TS	RB3LYP	6-311+G GENECP*	-528.895348665; Eh
	30-Sep-2021	/DCM/adducts_DCM/add_ch3f ch3f-cl_6311+Gd	Morán, Lucía	Gaussian; 16; AM64L-G16RevA.03	Geometry optimization Minimum	RB3LYP	6-311+G(D)	-600.195299002; Eh
	30-Sep-2021	/DCM/TS_DCM ch3cl-br-ts_6311+Gd	Morán, Lucía	Gaussian; 16; AM64L-G16RevA.03	Geometry optimization TS	RB3LYP	6-311+G GENECP*	-513.482113423; Eh
	30-Sep-2021	/DCM/TS_DCM ch3br-cl-ts_6311+Gd	Morán, Lucía	Gaussian; 16; AM64L-G16RevA.03	Geometry optimization TS	RB3LYP	6-311+G GENECP*	-513.482141483; Eh
	30-Sep-2021	/DCM/adducts_DCM/add_ch3f ch3f_6311+Gd	Morán, Lucía	Gaussian; 16; AM64L-G16RevA.03	Geometry optimization Minimum	RB3LYP	6-311+G(D)	-139.792658813; Eh

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