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Preview	Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy	Solv.	Vibr.	Orb.
	24-Feb-2020	/PaperStructures/Solvation/b3lyp/solution Hemiaminal	Pérez-Soto, Raúl	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RB3LYP	CC-PVTZ	-559.630034705; Eh
	24-Feb-2020	/PaperStructures/Solvation/b3lyp/solution Imine	Pérez-Soto, Raúl	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RB3LYP	CC-PVTZ	-483.158752526; Eh
	24-Feb-2020	/PaperStructures/Solvation/dlpno/solution TS2NW	Pérez-Soto, Raúl	Orca; 4.0.1.2; RELEASE	Single point	DLPNO-CCSD(T)	cc-pVTZ; AutoAux	-844.38279152; Eh
	29-Feb-2016	Int3b-cis-solv	González Fabra, Joan	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RB97D3	6-311G**	-3793.39841650; Eh
	29-Feb-2016	TS3b-cis-solv	González Fabra, Joan	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RB97D3	6-311G**	-3793.38842440; Eh
	29-Feb-2016	FCb-cis-solv	González Fabra, Joan	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RB97D3	6-311G**	-2464.25954064; Eh
	17-Apr-2019	/Methylation_of_MC2_to_MeMC4 Adsorbed_MC2_111	Rellán, Marcos	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex	Geometry optimization	DFT	-	-1332.52070644; eV
	17-Apr-2019	/Methylation_of_MC2_to_MeMC4 TSmethyl_110	Rellán, Marcos	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex	Improved Dimer Method	DFT	-	-1650.92054173; eV
	2-Aug-2018	MDsnap_trimer2_860	Fako, Edvin	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Single point	DFT	-	-2224.05990860; eV
	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

Results 4151-4160 of 104079 (Search time: 0.006 seconds).