ioChem-BD Browse - Barcelona Supercomputing Center: Browsing Browse

Browsing by Subject Hydrogenation

Jump to: 0-9 A B C D E F G H I J K L M N O P Q R S T U V W X Y Z
or enter first few letters:

Showing results 21 to 40 of 60 < previous next >

Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy
18-Mar-2019	Deprotonation_ax_with_triphenylguanidine	Artus Suarez, Lluis	Gaussian; 09; ES64L-G09RevD.01	Geometry optimization TS	RM06	6-31+G**	-1300.01218367; Eh
18-Mar-2019	Deprotonation_eq_with_Methyl_formanilide	Artus Suarez, Lluis	Gaussian; 09; ES64L-G09RevD.01	Geometry optimization TS	RM06	6-31+G**	-842.085289019; 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	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	Deprotonation_with_formanilide	Artus Suarez, Lluis	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization TS	RM06	6-31+G**	-650.245134773; Eh
18-Mar-2019	Deprotonation_with_methylformanilide	Artus Suarez, Lluis	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RM06	6-31+G**	-689.534610348; Eh
18-Mar-2019	Deprotonation_with_tertbutyl-methylphenol	Artus Suarez, Lluis	Gaussian; 09; ES64L-G09RevD.01	Single point Structure	RM06	6-31+G**	-910.376263463; Eh
18-Mar-2019	Deprotonation_with_trimethylphenol	Artus Suarez, Lluis	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization TS	RM06	6-31+G**	-674.685327185; Eh
18-Mar-2019	Deprotonation_with_triphenylguanidine	Artus Suarez, Lluis	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization TS	RM06	6-31+G**	-1147.45733171; Eh
18-Mar-2019	Deprotonation_with_urea	Artus Suarez, Lluis	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RM06	6-31+G**	-474.720111130; Eh
18-Mar-2019	Diphenylamide	Artus Suarez, Lluis	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RM06	6-31+G**	-631.568673208; Eh
18-Mar-2019	Direct_ax_proton_transfer	Artus Suarez, Lluis	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization TS	RM06	6-31+G**	-402.048355060; Eh
18-Mar-2019	Direct_eq_proton_transfer	Artus Suarez, Lluis	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization TS	RM06	6-31+G**	-402.047902201; Eh
18-Mar-2019	Direct_proton_transfer	Artus Suarez, Lluis	Gaussian; 09; ES64L-G09RevD.01	Geometry optimization TS	RM06	6-31+G**	-249.493904735; Eh
18-Mar-2019	Fe_(PNP)	Artus Suarez, Lluis	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RM06	6-31+G**	-1605.65355412; Eh
18-Mar-2019	FeH_(PNHP)	Artus Suarez, Lluis	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RM06	6-31+G**	-1606.86520449; Eh
18-Mar-2019	FeN_assisted_CN_cleavage	Artus Suarez, Lluis	Gaussian; 09; ES64L-G09RevD.01	Geometry optimization TS	RM06	6-31+G**	-2238.41661772; Eh
18-Mar-2019	Formanilide	Artus Suarez, Lluis	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RM06	6-31+G**	-400.696773606; Eh
18-Mar-2019	Methanol	Artus Suarez, Lluis	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RM06	6-31+G**	-115.664545044; Eh
18-Mar-2019	Methyl_formanilide	Artus Suarez, Lluis	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RM06	6-31+G**	-439.990828453; Eh

Showing results 21 to 40 of 60 < previous next >