ioChem-BD Browse - Barcelona Supercomputing Center: Search

Search

Item hits:

Preview	Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy	Solv.	Vibr.	Orb.
	18-Mar-2019	TBD_assisted_deprotonation_and_CN_cleavage	Artus Suarez, Lluis	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization TS	RM06	6-31+G**	-1071.29653383; Eh
	18-Mar-2019	Deprotonation_with_diisopropyl-methylphenol	Artus Suarez, Lluis	Gaussian; 09; ES64L-G09RevD.01	Geometry optimization TS	RM06	6-31+G**	-831.820620656; Eh
	18-Mar-2019	Protonation_eq_with_triphenylguanidine	Artus Suarez, Lluis	Gaussian; 09; ES64L-G09RevD.01	Geometry optimization TS	RM06	6-31+G**	-1300.01180888; Eh
	18-Mar-2019	Deprotonation_eq_with_triphenylguanidine	Artus Suarez, Lluis	Gaussian; 09; ES64L-G09RevD.01	Geometry optimization TS	RM06	6-31+G**	-1300.00812071; Eh
	18-Mar-2019	Protonation_with_diisopropyl-methylphenol	Artus Suarez, Lluis	Gaussian; 09; ES64L-G09RevD.01	Geometry optimization TS	RM06	6-31+G**	-831.822106502; Eh
	18-Mar-2019	Protonation_with_triphenylguanidine	Artus Suarez, Lluis	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization TS	RM06	6-31+G**	-1147.46157554; Eh
	18-Mar-2019	Concerted_proton_transfer_with_tbd	Artus Suarez, Lluis	Gaussian; 09; ES64L-G09RevD.01	Geometry optimization TS	RM06	6-31+G**	-688.096622177; Eh
	18-Mar-2019	Concerted_ax_proton_transfer_with_tbd	Artus Suarez, Lluis	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization TS	RM06	6-31+G**	-840.650658407; Eh
	18-Mar-2019	Protonation_ax_with_triphenylguanidine	Artus Suarez, Lluis	Gaussian; 09; ES64L-G09RevD.01	Geometry optimization TS	RM06	6-31+G**	-1300.01428451; Eh
	18-Mar-2019	Protonation_eq_with_Methyl_formanilide	Artus Suarez, Lluis	Gaussian; 09; ES64L-G09RevD.01	Geometry optimization TS	RM06	6-31+G**	-842.090388084; Eh

Results 11-20 of 28 (Search time: 0.001 seconds).