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Preview	Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy	Solv.	Vibr.	Orb.
	16-Feb-2021	/CO2-adsorption CO₂-ref-au-H2O-CO2-t-2930-fs	Dattila, Federico	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Single point	DFT	-	-1402.20125944; eV
	30-Sep-2021	/DCM/adducts_DCM/add_ch3sch2ch3 ch3sch2ch3-br_6311+Gd_ch2cl2	Morán, Lucía	Gaussian; 16; AM64L-G16RevA.03	Geometry optimization Minimum	RB3LYP	6-311+G GENECP*	-530.737130226; Eh
	30-Sep-2021	/DCM/adducts_DCM/add_ch3sch2ch3 ch3sch2ch3-sch3_6311+Gd_ch2cl2	Morán, Lucía	Gaussian; 16; AM64L-G16RevA.03	Geometry optimization Minimum	RB3LYP	6-311+G(D)	-955.650154673; Eh
	30-Sep-2021	/DCM/adducts_DCM/add_ch3sch2ch3 ch3sch2ch3-sh_6311+Gd_ch2cl2	Morán, Lucía	Gaussian; 16; AM64L-G16RevA.03	Geometry optimization Minimum	RB3LYP	6-311+G(D)	-916.341785416; Eh
	30-Sep-2021	/DCM/adducts_DCM/add_ch3f ch3f-nhcho_6311+Gd_ch2cl2sp	Morán, Lucía	Gaussian; 16; AM64L-G16RevA.03	Single point Structure	RB3LYP	6-311+G(D)	-309.247579367; Eh
	30-Sep-2021	/DCM/adducts_DCM/add_ch3f ch3f-och2ch3_6311+Gd	Morán, Lucía	Gaussian; 16; AM64L-G16RevA.03	Geometry optimization Minimum	RB3LYP	6-311+G(D)	-294.366251726; Eh
	30-Sep-2021	/DCM/adducts_DCM/add_ch3f ch3f-sch2ch3_6311+Gdsp	Morán, Lucía	Gaussian; 16; AM64L-G16RevA.03	Single point Structure	RB3LYP	6-311+G(D)	-617.377263675; Eh
	30-Sep-2021	/DCM/adducts_DCM/add_ch3f ch3f-nh2_6311+Gdsp	Morán, Lucía	Gaussian; 16; AM64L-G16RevA.03	Single point Structure	RB3LYP	6-311+G(D)	-195.823555827; Eh
	19-Jan-2022	/benchmark-C4-hydrocarbons 2O-doped-Ni(100)-3x3-CH2-CHCH2CH3-U-6_3	Dattila, Federico	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex	Geometry optimization	DFT	-	-252.13900479; eV
	19-Jan-2022	/benchmark-C4-hydrocarbons 3O-doped-Ni(100)-3x3-CHCH2CH2CH3-U-5_0	Dattila, Federico	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex	Geometry optimization	DFT	-	-291.04903615; eV

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