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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 Py	Garay Ruiz, Diego	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RwB97XD	6-311G(D,P)	-248.261392651; Eh
	28-May-2022	/CuAg Ag(111)-3x3-CH	Dattila, Federico	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-103.88924598; eV
	28-May-2022	/CuAg Cu(111)-3x3-O	Dattila, Federico	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-135.05091302; eV
	30-Sep-2021	/DCM/adducts_DCM/add_ch3och2ch3 ch3och2ch3_hooch_6311+Gd_ch2cl2-1	Morán, Lucía	Gaussian; 16; AM64L-G16RevA.03	Geometry optimization Minimum	RB3LYP	6-311+G(D)	-458.898977132; Eh
	30-Sep-2021	/DCM/adducts_DCM/add_ch3och2ch3 ch3och2ch3-oh_6311+Gd_ch2cl2	Morán, Lucía	Gaussian; 16; AM64L-G16RevA.03	Geometry optimization Minimum	RB3LYP	6-311+G(D)	-270.336963215; Eh
	30-Sep-2021	/DCM/adducts_DCM/add_ch3nh2 ch3nh2-i_6311+Gd_ch2cl2	Morán, Lucía	Gaussian; 16; AM64L-G16RevA.03	Geometry optimization Minimum	RB3LYP	6-311+G GENECP*	-107.461310429; Eh
	30-Sep-2021	/DCM/adducts_DCM/add_ch3nh2 ch3nh2-oh_6311+Gd_ch2cl2	Morán, Lucía	Gaussian; 16; AM64L-G16RevA.03	Geometry optimization Minimum	RB3LYP	6-311+G(D)	-171.820362343; Eh
	18-Feb-2021	/Tetrahydrofuran TS_Decomp	Garay Ruiz, Diego	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization TS	RwB97XD	6-311G(D,P)	-670.513277316; Eh
	18-Feb-2021	/Tetrahydrofuran Carbonate	Garay Ruiz, Diego	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RwB97XD	6-311G(D,P)	-670.535973005; Eh
	18-Feb-2021	/Tetrahydrofuran CO2	Garay Ruiz, Diego	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RwB97XD	6-311G(D,P)	-188.578102204; Eh

Results 26091-26100 of 103928 (Search time: 0.014 seconds).