ioChem-BD Browse - Barcelona Supercomputing Center: Search

Search

previous
1
2
3
4
5
...
91
next

Item hits:

Preview	Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy	Solv.	Vibr.	Orb.
	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	Methyl_formanilide	Artus Suarez, Lluis	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RM06	6-31+G**	-439.990828453; 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	Deprotonation_with_urea	Artus Suarez, Lluis	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RM06	6-31+G**	-474.720111130; 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	Methyl_MePhenol	Artus Suarez, Lluis	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RM06	6-31+G**	-425.138318482; 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	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	Deprotonation_ax_with_formanilide	Artus Suarez, Lluis	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RM06	6-31+G**	-802.799014198; Eh
	28-Apr-2020	2	Garcia Melchor, Max	Gaussian; 09; AM64L-G09RevA.02	Geometry optimization Minimum	RwB97XD	SDD 6-31G(D) 6-31+G(D) 6-31G(D,P) GEN	-1915.55268078; Eh

Results 11-20 of 905 (Search time: 0.001 seconds).