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Item hits:

Preview	Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy	Solv.	Vibr.	Orb.
	18-Feb-2021	/Tetrahydrofuran tBuOH	Garay Ruiz, Diego	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RwB97XD	6-311G(D,P)	-233.678058849; Eh
	28-May-2022	/CuAg Cu(111)-3x3-OCHCH2-COH	Dattila, Federico	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-182.13630546; eV
	30-Sep-2021	/DCM/adducts_DCM/add_ch3och2ch3 ch3och2ch3-oTs_6311+Gd_ch2cl2	Morán, Lucía	Gaussian; 16; AM64L-G16RevA.03	Geometry optimization Minimum	RB3LYP	6-311+G(D)	-1089.52083249; Eh
	30-Sep-2021	/DCM/adducts_DCM/add_ch3nh2 ch3nh2-nhcho_6311+Gd_ch2cl2-1sp	Morán, Lucía	Gaussian; 16; AM64L-G16RevA.03	Single point Structure	RB3LYP	6-311+G(D)	-265.345435264; Eh
	30-Sep-2021	/DCM/adducts_DCM/add_ch3nh2 ch3nh2-cf3_6311+Gd_ch2cl2	Morán, Lucía	Gaussian; 16; AM64L-G16RevA.03	Geometry optimization Minimum	RB3LYP	6-311+G(D)	-433.721048650; Eh
	19-Jan-2022	/benchmark-C4-hydrocarbons Ni(100)-3x3-CH-C(CH3)2-PBE	Dattila, Federico	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-431.68824832; eV
	18-Feb-2021	/Tetrahydrofuran TS_Py_Addition	Garay Ruiz, Diego	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization TS	RwB97XD	6-311G(D,P)	-670.491884807; Eh
	18-Feb-2021	/Tetrahydrofuran Peroxyformate	Garay Ruiz, Diego	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RwB97XD	6-311G(D,P)	-422.136455763; Eh
	18-Feb-2021	/Toluene Py	Garay Ruiz, Diego	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RwB97XD	6-311G(D,P)	-248.260135102; Eh
	28-May-2022	/CuAg Cu(111)-3x3-CH3CO	Dattila, Federico	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-164.01132864; eV

Results 26111-26120 of 103928 (Search time: 0.015 seconds).