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Preview	Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy	Solv.	Vibr.	Orb.
	30-Sep-2021	/Water/adducts_water/add_ch3sh ch3sh-nh2_6311+Gd	Morán, Lucía	Gaussian; 16; AM64L-G16RevA.03	Geometry optimization Minimum	RB3LYP	6-311+G(D)	-
	22-Jun-2021	/CoPc-MWCNT och2	Prslja, Paulina	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-1945.78482912; eV
	22-Jun-2021	/CoPc-MWCNT co	Prslja, Paulina	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-1938.75997309; eV
	22-Jun-2021	/FeN4C cooh	Prslja, Paulina	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex	Geometry optimization	DFT	-	-677.82354681; eV
	22-Jun-2021	/FeN4C clean	Prslja, Paulina	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex	Geometry optimization	DFT	-	-651.22318548; eV
	30-Sep-2021	/Water/adducts_water/add_ch3sh ch3sh-sch2ch3_6311+Gd-	Morán, Lucía	Gaussian; 16; AM64L-G16RevA.03	Geometry optimization Minimum	RB3LYP	6-311+G(D)	-916.325116108; Eh
	30-Sep-2021	/Water/adducts_water/add_ch3sh ch3sh-c6h5_6311+Gd	Morán, Lucía	Gaussian; 16; AM64L-G16RevA.03	Geometry optimization Minimum	RB3LYP	6-311+G(D)	-670.494407894; Eh
	30-Sep-2021	/Water/adducts_water/add_ch3sch3 ch3sch3-cf3_6311+Gd	Morán, Lucía	Gaussian; 16; AM64L-G16RevA.03	Geometry optimization Minimum	RB3LYP	6-311+G(D)	-815.898735642; Eh
	30-Sep-2021	/Water/adducts_water/add_ch3sch3 ch3sch3-och3_6311+Gd	Morán, Lucía	Gaussian; 16; AM64L-G16RevA.03	Geometry optimization Minimum	RB3LYP	6-311+G(D)	-593.335662344; Eh
	30-Sep-2021	/Water/adducts_water/add_ch3sch3 ch3sch3-i_6311+Gd	Morán, Lucía	Gaussian; 16; AM64L-G16RevA.03	Geometry optimization Minimum	RB3LYP	6-311+G GENECP*	-489.643708810; Eh

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