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Preview	Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy	Solv.	Vibr.	Orb.
	29-Feb-2016	Int3b-trans-trans	González Fabra, Joan	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RB97D3	6-311G**	-3793.31495752; Eh
	29-Feb-2016	Scan3b-trans-trans	González Fabra, Joan	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RB97D3	6-31G*	-3792.33212967; Eh
	17-Apr-2019	/Methoxycarbonylation_of_TDA_to_MC1 TSdiss_TDA_100	Rellán, Marcos	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Mar 19 2018 16:46:10) complex	Improved Dimer Method	DFT	-	-1656.20846100; eV
	17-Apr-2019	/Methoxycarbonylation_of_TDA_to_MC1 TSdiss_TDA_111	Rellán, Marcos	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex	Improved Dimer Method	DFT	-	-1292.74607017; eV
	23-Aug-2018	/solvation/no_solv methyl_but_ol+2h	Li, Qiang	vasp; 5.3.3; 18Dez12 (build Jun 22 2017 15:26:47) complex	Geometry optimization	DFT	-	-88.54902654; eV
	28-Nov-2017	ss-OsCu-0111	García Muelas, Rodrigo	vasp; 5.3.3; 18Dez12 (build Jan 17 2013 15:17:09) complex	Geometry optimization	-	-	-427.48476826; eV
	2-Nov-2017	Pd-ECN_a	Fako, Edvin	vasp; 5.4.4; 47Apr17-6-g9f103f2a35 (build May 11 2017 09:55:02) gamma-only	Geometry optimization	-	-	-1981.27824587; eV
	3-Nov-2017	Pd-ECN_TS4	Fako, Edvin	vasp; 5.4.4; 39Apr17-6-g9f103f2a35 (build May 11 2017 09:55:02) gamma-only	Single point	-	-	-2051.39311195; eV
	8-May-2017	Ru-3-07	García Muelas, Rodrigo	vasp; 5.3.3; 18Dez12 (build Apr 2 2013 14:53:31) complex	Improved Dimer Method	-	-	-362.89229428; eV
	8-Nov-2018	/water/complexes aq-sime3mosh3	Besora, Maria	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RB3LYP	6-31+g; sdd*	-1673.9474716; Eh

Results 2641-2650 of 103928 (Search time: 0.005 seconds).