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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_ch3nh2 ch3nh2-nch33_6311+Gd_ch2cl2	Morán, Lucía	Gaussian; 16; AM64L-G16RevA.03	Geometry optimization Minimum	RB3LYP	6-311+G(D)	-270.423222228; Eh
	30-Sep-2021	/DCM/adducts_DCM/add_ch3nh2 ch3nh2-br_6311+Gd_ch2cl2-5	Morán, Lucía	Gaussian; 16; AM64L-G16RevA.03	Geometry optimization Minimum	RB3LYP	6-311+G GENECP*	-109.233511313; Eh
	30-Sep-2021	/DCM/adducts_DCM/add_ch3nch33 ch3nch33-br_6311+Gd_ch2cl2	Morán, Lucía	Gaussian; 16; AM64L-G16RevA.03	Geometry optimization Minimum	RB3LYP	6-311+G GENECP*	-
	19-Jan-2022	/benchmark-C4-hydrocarbons Ni(100)-3x3-CHCH(CH3)2-PBE	Dattila, Federico	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-434.99564882; eV
	19-Jan-2022	/benchmark-C4-hydrocarbons Ni(100)-3x3-CHCH(CH3)2-BEEF	Dattila, Federico	vasp; 5.3.5; 31Mar14 (build May 05 2016 10:50:16) complex	Geometry optimization	DFT	-	-355.69863195; eV
	18-Feb-2021	/Toluene Py_Add_Prod	Garay Ruiz, Diego	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RwB97XD	6-311G(D,P)	-670.499783900; Eh
	18-Feb-2021	/Toluene tBuOH	Garay Ruiz, Diego	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RwB97XD	6-311G(D,P)	-233.677127703; Eh
	18-Feb-2021	/Toluene CO2	Garay Ruiz, Diego	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RwB97XD	6-311G(D,P)	-188.576893709; Eh
	28-May-2022	/CuAg Cu(111)-3x3-CH2-CO	Dattila, Federico	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-159.70535424; eV
	28-May-2022	/CuAg Cu(111)-3x3-CH3-CO	Dattila, Federico	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-164.17426566; eV

Results 26131-26140 of 103928 (Search time: 0.014 seconds).