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Preview	Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy	Solv.	Vibr.	Orb.
	24-Feb-2020	/SupportingStructures/Benchmark/b3lyp_631d Benzanaldehyde	Pérez-Soto, Raúl	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RB3LYP	6-31+G(D)	-345.610674854; Eh
	24-Feb-2020	/PaperStructures/Solvation/dlpno/solution TS2WW	Pérez-Soto, Raúl	Orca; 4.0.1.2; RELEASE	Single point	DLPNO-CCSD(T)	cc-pVTZ; AutoAux	-708.04932270; Eh
	29-Feb-2016	Int2b3-cis-solv	González Fabra, Joan	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RB97D3	6-311G**	-3793.40123037; Eh
	29-Feb-2016	Int2b3-cis	González Fabra, Joan	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RB97D3	6-311G**	-3793.34179383; Eh
	29-Feb-2016	TS3b-cis	González Fabra, Joan	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization TS	RB97D3	6-311G**	-3793.33277599; Eh
	17-Apr-2019	/Methylation_of_MC2_to_MeMC4 Adsorbed_MC2_100	Rellán, Marcos	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex	Geometry optimization	DFT	-	-1695.88128276; eV
	2-Aug-2018	MDsnap_trimer2_840	Fako, Edvin	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Single point	DFT	-	-2221.84625301; eV
	29-Feb-2016	Scan3b-cis	González Fabra, Joan	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Structure	-	6-31G*	-3792.32560302; Eh
	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

Results 4161-4170 of 104124 (Search time: 0.005 seconds).