ioChem-BD Browse - Barcelona Supercomputing Center: Search

Search

previous
1
2
3
4
5
6
...
9
next

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_formanilide	Artus Suarez, Lluis	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization TS	RM06	6-31+G**	-650.245134773; 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_trimethylphenol	Artus Suarez, Lluis	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization TS	RM06	6-31+G**	-674.690879784; 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	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	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	FeN_assisted_CN_cleavage	Artus Suarez, Lluis	Gaussian; 09; ES64L-G09RevD.01	Geometry optimization TS	RM06	6-31+G**	-2238.41661772; Eh
	19-Mar-2021	Fe2-TS	Mu, Manting	Gaussian; 09; ES64L-G09RevE.01	Geometry optimization TS	UwB97XD	LANL2DZ 6-31G(D,P) 6-31G(D) 6-31+G(D) GEN	-4468.14096521; Eh
	19-Mar-2021	NaFe-Dioxane_TS3	Mu, Manting	Gaussian; 09; ES64L-G09RevE.01	Geometry optimization TS	UwB97XD	LANL2DZ 6-31G(D,P) 6-31G(D) 6-31+G(D) GEN	-3941.37399400; Eh

Results 21-30 of 82 (Search time: 0.002 seconds).