ioChem-BD Browse - Barcelona Supercomputing Center: Search

Search

Item hits:

Preview	Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy	Solv.	Vibr.	Orb.
	21-Apr-2026	/cycle I8	Jesus, Jover; Heras Domingo, Javier	Gaussian; 09; ES64L-G09RevD.01	Geometry optimization Minimum	RB3LYP	6-31G SDD GEN*	-1594.99385232; Eh
	21-Apr-2026	/cycle RE	Jesus, Jover; Heras Domingo, Javier	Gaussian; 09; ES64L-G09RevD.01	Geometry optimization TS	RB3LYP	6-31G SDD GEN*	-1608.57691788; Eh
	21-Apr-2026	/cycle RST	Jesus, Jover; Heras Domingo, Javier	Gaussian; 09; ES64L-G09RevD.01	Single point Structure	UB3LYP	6-31G SDD GEN*	-1608.56062781; Eh
	21-Apr-2026	/cycle CC	Jesus, Jover; Heras Domingo, Javier	Gaussian; 09; ES64L-G09RevD.01	Geometry optimization TS	RB3LYP	6-31G SDD GEN*	-1608.55377657; Eh
	21-Apr-2026	/cycle RRS	Jesus, Jover; Heras Domingo, Javier	Gaussian; 09; ES64L-G09RevD.01	Geometry optimization TS	UB3LYP	GEN	-1608.57298121; Eh
	21-Apr-2026	/cycle/large_basis RRS	Jesus, Jover; Heras Domingo, Javier	Gaussian; 09; ES64L-G09RevD.01	Geometry optimization TS	UB3LYP	GEN	-1608.57298121; Eh
	21-Apr-2026	/cycle/large_basis RST	Jesus, Jover; Heras Domingo, Javier	Gaussian; 09; ES64L-G09RevD.01	Single point Structure	UB3LYP	GEN	-5613.133529; Eh
	21-Apr-2026	/cycle/large_basis I8	Jesus, Jover; Heras Domingo, Javier	Gaussian; 09; ES64L-G09RevD.01	Single point Structure	RB3LYP	GEN	-3038.7601931; Eh
	21-Apr-2026	/cycle/large_basis RE	Jesus, Jover; Heras Domingo, Javier	Gaussian; 09; ES64L-G09RevD.01	Single point Structure	RB3LYP	GEN	-5613.1482409; Eh
	21-Apr-2026	/cycle/large_basis RA	Jesus, Jover; Heras Domingo, Javier	Gaussian; 09; ES64L-G09RevD.01	Single point Structure	UB3LYP	GEN	-827.01195; Eh

Results 395701-395710 of 397032 (Search time: 0.288 seconds).