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Showing results 41 to 60 of 60 < previous

Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy
18-Mar-2019	Methyl_iPrPhenol	Artus Suarez, Lluis	Gaussian; 09; ES64L-G09RevD.01	Geometry optimization Minimum	RM06	6-31+G**	-582.269442207; Eh
18-Mar-2019	Methyl_MePhenol	Artus Suarez, Lluis	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RM06	6-31+G**	-425.138318482; Eh
18-Mar-2019	Methyl_tBuPhenol	Artus Suarez, Lluis	Gaussian; 09; ES64L-G09RevD.01	Geometry optimization Minimum	RM06	6-31+G**	-660.828368903; Eh
18-Mar-2019	Protonation_ax_with_formanilide	Artus Suarez, Lluis	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RM06	6-31+G**	-802.804636767; Eh
18-Mar-2019	Protonation_ax_with_Methyl_formanilide	Artus Suarez, Lluis	Gaussian; 09; ES64L-G09RevD.01	Geometry optimization TS	RM06	6-31+G**	-842.094823435; 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
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	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_formanilide	Artus Suarez, Lluis	Gaussian; 09; ES64L-G09RevD.01	Geometry optimization TS	RM06	6-31+G**	-650.251323185; Eh
18-Mar-2019	Protonation_with_methylformanilide	Artus Suarez, Lluis	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RM06	6-31+G**	-689.540080844; Eh
18-Mar-2019	Protonation_with_tertbutyl-methylphenol	Artus Suarez, Lluis	Gaussian; 09; ES64L-G09RevD.01	Geometry optimization TS	RM06	6-31+G**	-910.380419763; Eh
18-Mar-2019	Protonation_with_trimethylphenol	Artus Suarez, Lluis	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization TS	RM06	6-31+G**	-674.690879784; 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	Protonation_with_urea	Artus Suarez, Lluis	Gaussian; 09; ES64L-G09RevD.01	Geometry optimization TS	RM06	6-31+G**	-474.708428180; Eh
18-Mar-2019	TBD	Artus Suarez, Lluis	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RM06	6-31+G**	-438.550622380; Eh
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	TBD_assisted_protonation	Artus Suarez, Lluis	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization TS	RM06	6-31+G**	-1071.29395641; Eh
18-Mar-2019	Triphenylguanidine	Artus Suarez, Lluis	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RM06	6-31+G**	-897.907573168; Eh
18-Mar-2019	Urea	Artus Suarez, Lluis	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RM06	6-31+G**	-225.176236451; Eh

Showing results 41 to 60 of 60 < previous