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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	/Acetone tBuOH	Garay Ruiz, Diego	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RwB97XD	6-311G(D,P)	-233.679327457; Eh
	18-Feb-2021	/Acetone CO2	Garay Ruiz, Diego	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RwB97XD	6-311G(D,P)	-188.578066833; Eh
	27-Jul-2021	Ta7O22_1H	Petrus, Enric	ADF; 2019	Geometry optimization	PBE	TZP	-10.44680634; Eh
	22-Feb-2021	clean_nch2	Chuong Nguyën, Huu	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-641.32236753; eV
	22-Feb-2021	surface_frq_clean	Chuong Nguyën, Huu	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Frequencies	DFT	-	-622.76256728; eV
	18-Feb-2021	/Chloroform Py_Add_Prod	Garay Ruiz, Diego	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RwB97XD	6-311G(D,P)	-670.502576216; Eh
	30-Sep-2021	/Water/TS_water ch3c6h5-br-ts_6311+Gd	Morán, Lucía	Gaussian; 16; AM64L-G16RevA.03	Geometry optimization TS	RB3LYP	6-311+G GENECP*	-284.848259871; Eh
	30-Sep-2021	/Water/TS_water ch3hcooo-nh2-ts_6311+Gd	Morán, Lucía	Gaussian; 16; AM64L-G16RevA.03	Geometry optimization TS	RB3LYP	6-311+G(D)	-360.315533014; Eh
	30-Sep-2021	/Water/TS_water ch3c6h5-och3-ts_6311+Gd	Morán, Lucía	Gaussian; 16; AM64L-G16RevA.03	Geometry optimization TS	RB3LYP	6-311+G(D)	-386.792117150; Eh
	30-Sep-2021	/Water/TS_water ch3c6h5-oh-ts_6311+Gd	Morán, Lucía	Gaussian; 16; AM64L-G16RevA.03	Geometry optimization TS	RB3LYP	6-311+G(D)	-347.483310628; Eh

Results 57271-57280 of 104126 (Search time: 0.034 seconds).