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Preview	Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy	Solv.	Vibr.	Orb.
	8-May-2017	Cu-1211	García Muelas, Rodrigo	vasp; 5.3.3; 18Dez12 (build Jan 17 2013 15:17:09) complex	Geometry optimization	-	-	-150.97478952; eV
	23-Jul-2018	/trans2butene/Ni/111/9H C4H9NT	Navarro-Ruiz, Javier; Cornu, Damien	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Mar 19 2018 16:46:10) complex	Geometry optimization	DFT	-	-334.45645764; eV
	1-Dec-2017	/Racemization/From6RingTo5/Al_Cat/No_CO2/Scan_Alter Scan_Alter	González Fabra, Joan	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	-	-	-2026.33463047; Eh
	24-Feb-2020	/SupportingStructures/Benchmark/b3lyp_631d Hemiaminal	Pérez-Soto, Raúl	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RB3LYP	6-31+G(D)	-559.442216123; Eh
	24-Feb-2020	/SupportingStructures/Benchmark/b3lyp_631d Water	Pérez-Soto, Raúl	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RB3LYP	6-31+G(D)	-76.4313487658; Eh
	8-May-2017	Ru-5-13	García Muelas, Rodrigo	vasp; 5.3.3; 18Dez12 (build Apr 2 2013 14:53:31) complex	Improved Dimer Method	-	-	-355.88818883; eV
	29-Feb-2016	Int2b3-trans-solv	González Fabra, Joan	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RB97D3	6-311G**	-3793.40147882; Eh
	1-Dec-2017	/Racemization/From6RingTo5/Al_Cat/CO2_Insertion/TS_Insertion/After After	González Fabra, Joan	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RwB97XD	-	-2215.50824931; Eh
	24-Feb-2020	/SupportingStructures/Benchmark/b3lyp_631d NButylamine	Pérez-Soto, Raúl	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RB3LYP	6-31+G(D)	-213.827373475; Eh
	29-Feb-2016	Int3b-cis	González Fabra, Joan	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RB97D3	6-311G**	-3793.34142444; Eh

Results 21171-21180 of 104508 (Search time: 0.035 seconds).