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Item hits:

Preview	Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy	Solv.	Vibr.	Orb.
	30-Sep-2021	/DCM/adducts_DCM/add_ch3och2ch3 ch3och2ch3-sh_6311+Gd_ch2cl2	Morán, Lucía	Gaussian; 16; AM64L-G16RevA.03	Geometry optimization Minimum	RB3LYP	6-311+G(D)	-593.354702537; Eh
	19-Jan-2022	/benchmark-C4-hydrocarbons Ni(100)-3x3-CH2CH(CH3)2-revPBE	Dattila, Federico	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-411.00121572; eV
	19-Jan-2022	/benchmark-C4-hydrocarbons Ni(100)-3x3-CH2CH(CH3)2-PBE	Dattila, Federico	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-438.99109158; eV
	19-Jan-2022	/benchmark-C4-hydrocarbons Ni(100)-3x3-CH2CH(CH3)2-BEEF	Dattila, Federico	vasp; 5.3.5; 31Mar14 (build May 05 2016 10:50:16) complex	Geometry optimization	DFT	-	-359.92646633; eV
	28-May-2022	/CuAg Cu(111)-3x3-OCHCH2	Dattila, Federico	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-163.94508947; eV
	28-May-2022	/CuAg Cu(111)-3x3-CH-CO	Dattila, Federico	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-155.57414170; eV
	28-May-2022	/CuAg Cu(111)-3x3-CHO	Dattila, Federico	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-146.93617612; eV
	30-Sep-2021	/DCM/adducts_DCM/add_ch3nch33 ch3nch33-cf3_6311+Gd_ch2cl2	Morán, Lucía	Gaussian; 16; AM64L-G16RevA.03	Geometry optimization Minimum	RB3LYP	6-311+G(D)	-552.153166717; Eh
	30-Sep-2021	/DCM/adducts_DCM/add_ch3nh2 ch3nh2-nh2_6311+Gd_ch2cl2	Morán, Lucía	Gaussian; 16; AM64L-G16RevA.03	Geometry optimization Minimum	RB3LYP	6-311+G(D)	-151.921241418; Eh
	30-Sep-2021	/DCM/adducts_DCM/add_ch3nh2 ch3nh2-cl_6311+Gd_ch2cl2	Morán, Lucía	Gaussian; 16; AM64L-G16RevA.03	Geometry optimization Minimum	RB3LYP	6-311+G(D)	-556.292071553; Eh

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