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Showing results 41 to 60 of 501 < previous next >

Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy
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-Jun-2018	Aniline	Artus Suarez, Lluis	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RM06	6-31+G**	-287.409166788; Eh
12-May-2022	CO-opt-benzene	Peñas-Defrutos, Marconi N.	Gaussian; 09; ES64L-G09RevE.01	Geometry optimization Minimum	UwB97XD	LANL2DZ 6-31G(D,P) 6-31G(D) 6-31+G(D) GEN	-2272.75255402; Eh
12-May-2022	CO-opt-benzene-nmr	Peñas-Defrutos, Marconi N.	Gaussian; 09; ES64L-G09RevE.01	Single point Structure	RwB97XD	LANL2DZ 6-31G(D,P) 6-31G(D) 6-31+G(D) GEN	-2272.752554; Eh
18-Mar-2019	Concerted_ax_proton_transfer_with_methanol	Artus Suarez, Lluis	Gaussian; 09; ES64L-G09RevD.01	Geometry optimization Minimum	RM06	6-31+G**	-517.754422400; 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	Concerted_eq_proton_transfer_with_tbd	Artus Suarez, Lluis	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization TS	RM06	6-31+G**	-840.648042027; Eh
18-Mar-2019	Concerted_proton_transfer_with_methanol	Artus Suarez, Lluis	Gaussian; 09; ES64L-G09RevD.01	Geometry optimization TS	RM06	6-31+G**	-365.199855280; 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	Deprotonation_ax_with_formanilide	Artus Suarez, Lluis	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RM06	6-31+G**	-802.799014198; Eh
18-Mar-2019	Deprotonation_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	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

Showing results 41 to 60 of 501 < previous next >