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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_ch3cn ch3cn-och3_6311+Gd_ch2cl2-1	Morán, Lucía	Gaussian; 16; AM64L-G16RevA.03	Geometry optimization Minimum	RB3LYP	6-311+G(D)	-248.044427780; Eh
	30-Sep-2021	/DCM/adducts_DCM/add_ch3cf3 ch3cf3_br_6311+Gd	Morán, Lucía	Gaussian; 16; AM64L-G16RevA.03	Geometry optimization Minimum	RB3LYP	6-311+G GENECP*	-391.036434966; Eh
	29-Jun-2020	i102101	García Muelas, Rodrigo	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-148.72513249; eV
	29-Jun-2020	i101101	García Muelas, Rodrigo	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-141.69070394; eV
	29-Jun-2020	i100101	García Muelas, Rodrigo	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-133.56660916; eV
	18-Feb-2021	/o_Nitrotoluene TS_Decomp	Garay Ruiz, Diego	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization TS	RwB97XD	6-311G(D,P)	-670.515941371; Eh
	18-Feb-2021	/o_Nitrotoluene CO2	Garay Ruiz, Diego	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RwB97XD	6-311G(D,P)	-188.577294570; Eh
	28-May-2022	/CuAg Cu(711)-3x3-CO	Dattila, Federico	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-184.81888279; eV
	24-Jul-2020	H3O_PBE0	Petrus, Enric	ADF; 2019	Geometry optimization	PBE0 == Not Default ==	TZP	-0.64727072; Eh
	24-Jul-2020	Mo8O26_2H_PBE0	Petrus, Enric	ADF; 2019	Frequencies	PBE0 == Not Default ==	TZP	-

Results 18341-18350 of 103928 (Search time: 0.012 seconds).