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 1 to 20 of 210 next >

Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy
18-Mar-2019	Adduct_formanilide_NO	Artus Suarez, Lluis	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RM06	6-31+G**	-2006.39697050; Eh
18-Mar-2019	Adduct_formanilide_ON	Artus Suarez, Lluis	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RM06	6-31+G**	-2006.40091564; Eh
18-Mar-2019	Adduct_Methanol	Artus Suarez, Lluis	Gaussian; 09; ES64L-G09RevD.01	Geometry optimization Minimum	RM06	6-31+G**	-1721.35503657; Eh
18-Mar-2019	Adduct_Methyl_formanilide_NO	Artus Suarez, Lluis	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RM06	6-31+G**	-2045.68703469; Eh
18-Mar-2019	Adduct_Methyl_formanilide_ON	Artus Suarez, Lluis	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RM06	6-31+G**	-2045.68671979; Eh
18-Mar-2019	Adduct_Methyl_iPrPhenol	Artus Suarez, Lluis	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RM06	6-31+G**	-2187.97562134; Eh
18-Mar-2019	Adduct_Methyl_MePhenol	Artus Suarez, Lluis	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RM06	6-31+G**	-2030.84011552; Eh
18-Mar-2019	Adduct_Methyl_tBuPhenol	Artus Suarez, Lluis	Gaussian; 09; ES64L-G09RevD.01	Geometry optimization Minimum	RM06	6-31+G**	-2266.51256771; Eh
18-Mar-2019	Adduct_TBD	Artus Suarez, Lluis	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RM06	6-31+G**	-2044.23602411; Eh
18-Mar-2019	Adduct_triphenylguanidine	Artus Suarez, Lluis	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RM06	6-31+G**	-2503.60873435; Eh
18-Mar-2019	Adduct_triphenylguanidine_2	Artus Suarez, Lluis	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RM06	6-31+G**	-2503.60792561; Eh
18-Mar-2019	Adduct_urea_NO	Artus Suarez, Lluis	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RM06	6-31+G**	-1830.86216086; Eh
18-Mar-2019	Adduct_urea_ON	Artus Suarez, Lluis	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RM06	6-31+G**	-1830.87583648; Eh
4-Aug-2025	Agarwal-Re_-_formate-complex_in_CH3CN_-_single-point_energy_calc	Hernæs Norheim, Eri Karoline	Gaussian; 16; ES64L-G16RevB.01	Single point Structure	RPBE1PBE	AUG-CC-PVTZ GEN	-1103.1102497; Eh
4-Aug-2025	Agarwal-Re_-_formate-complex_in_THF_-_single-point_energy_calcul	Hernæs Norheim, Eri Karoline	Gaussian; 16; ES64L-G16RevB.01	Single point Structure	RPBE1PBE	AUG-CC-PVTZ GEN	-1103.1068163; Eh
4-Aug-2025	Agarwal-Re_-_formate-complex_in_toluene_-_single-point_energy_ca	Hernæs Norheim, Eri Karoline	Gaussian; 16; ES64L-G16RevB.01	Single point Structure	RPBE1PBE	AUG-CC-PVTZ GEN	-1103.0986434; Eh
4-Aug-2025	Agarwal-Re_-_formate-complex_in_water_-_single-point_energy_calc	Hernæs Norheim, Eri Karoline	Gaussian; 16; ES64L-G16RevB.01	Single point Structure	RPBE1PBE	AUG-CC-PVTZ GEN	-1103.1107605; Eh
4-Aug-2025	Agarwal-Re_-_Re-H_in_CH3CN_-_single-point_energy_calculation_of_	Hernæs Norheim, Eri Karoline	Gaussian; 16; ES64L-G16RevB.01	Single point Structure	RPBE1PBE	AUG-CC-PVTZ GEN	-914.614022; Eh
4-Aug-2025	Agarwal-Re_-_Re-H_in_THF_-_single-point_energy_calculation_of_op	Hernæs Norheim, Eri Karoline	Gaussian; 16; ES64L-G16RevB.01	Single point Structure	RPBE1PBE	AUG-CC-PVTZ GEN	-914.6111044; Eh
4-Aug-2025	Agarwal-Re_-_Re-H_in_toluene_-_single-point_energy_calculation_o	Hernæs Norheim, Eri Karoline	Gaussian; 16; ES64L-G16RevB.01	Single point Structure	RPBE1PBE	AUG-CC-PVTZ GEN	-914.6042394; Eh

Showing results 1 to 20 of 210 next >