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Preview	Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy	Solv.	Vibr.	Orb.
	14-Nov-2020	24-TS3_2	Escofet, Imma	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization TS	RBP86	6-31G SDD GENECP*	-1179.29900272; Eh
	14-Nov-2020	24-Int2	Escofet, Imma	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RBP86	6-31G SDD GENECP*	-1179.30573929; Eh
	19-Jan-2022	/benchmark-C4-hydrocarbons 1O-doped-Ni(100)-3x3-CH2CH2CH2CH3-U-5_0	Dattila, Federico	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex	Geometry optimization	DFT	-	-283.40445987; eV
	6-Jun-2021	/redCO2 InPd(110)-CO-hollow-sub-In	Dattila, Federico	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-160.15958222; eV
	6-Jun-2021	/redCO2 InPd2(010)-CO	Dattila, Federico	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-246.06647932; eV
	30-Sep-2021	/DCM/TS_DCM ch3hcooo-nh2-ts_6311+Gd_ch2cl2	Morán, Lucía	Gaussian; 16; AM64L-G16RevA.03	Geometry optimization TS	RB3LYP	6-311+G(D)	-360.300207294; Eh
	14-Nov-2020	24-In-Int2	Escofet, Imma	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RM06	6-31G LANL2DZ GENECP*	-613.609319868; Eh
	14-Nov-2020	24-In-Int3	Escofet, Imma	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RM06	6-31G LANL2DZ GENECP*	-613.619052439; Eh
	14-Nov-2020	30-In-Int4	Escofet, Imma	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RM06	6-31G LANL2DZ GENECP*	-343.460852054; Eh
	14-Nov-2020	24-Int1	Escofet, Imma	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RBP86	6-31G SDD GENECP*	-1179.30316221; Eh

Results 25671-25680 of 98949 (Search time: 0.016 seconds).