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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_ch3nhcho ch3nhcho-Ts_6311+Gd_ch2cl2_2	Morán, Lucía	Gaussian; 16; AM64L-G16RevA.03	Geometry optimization Minimum	RB3LYP	6-311+G(D)	-1104.40048344; Eh
	30-Sep-2021	/DCM/adducts_DCM/add_ch3nhcho ch3nhcho-oh_6311+Gd_ch2cl2-4sp	Morán, Lucía	Gaussian; 16; AM64L-G16RevA.03	Single point Structure	RB3LYP	6-311+G(D)	-285.209406475; Eh
	30-Sep-2021	/DCM/adducts_DCM/add_ch3c6h5 ch3c6h5-c6h5_6311+Gd_ch2cl2	Morán, Lucía	Gaussian; 16; AM64L-G16RevA.03	Geometry optimization Minimum	RB3LYP	6-311+G(D)	-503.395736711; Eh
	19-Jan-2022	/benchmark-defects-OH 3OH-doped-Ni(100)-3x3-CHCH(CH3)2	Dattila, Federico	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex	Geometry optimization	DFT	-	-460.15770769; eV
	19-Jan-2022	/benchmark-defects-OH 3OH-doped-Ni(100)-3x3-CH2CH(CH3)2	Dattila, Federico	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex	Geometry optimization	DFT	-	-463.96024701; eV
	19-Jan-2022	/benchmark-defects-OH 2OH-doped-Ni(100)-3x3-CH2CH(CH3)2	Dattila, Federico	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex	Geometry optimization	DFT	-	-454.48350277; eV
	19-Jan-2022	/benchmark-defects-OH 1OH-doped-Ni(100)-3x3-CH2CH(CH3)2	Dattila, Federico	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex	Geometry optimization	DFT	-	-445.89610662; eV
	30-Sep-2021	/DCM/adducts_DCM/add_ch3cf3 ch3cf3-c6h5_6311+Gd_ch2cl2sp	Morán, Lucía	Gaussian; 16; AM64L-G16RevA.03	Single point Structure	RB3LYP	6-311+G(D)	-609.444324889; Eh
	30-Sep-2021	/DCM/adducts_DCM/add_ch3cf3 ch3cf3-nhcho_6311+Gd_ch2cl2sp	Morán, Lucía	Gaussian; 16; AM64L-G16RevA.03	Single point Structure	RB3LYP	6-311+G(D)	-547.145441504; Eh
	30-Sep-2021	/DCM/adducts_DCM/add_ch3cf3 ch3cf3-och2ch3_6311+Gd	Morán, Lucía	Gaussian; 16; AM64L-G16RevA.03	Geometry optimization Minimum	RB3LYP	6-311+G(D)	-532.263753547; Eh

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