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.
	20-Apr-2026	/MECP P1_S	Funes, Ignacio	Gaussian; 16; ES64L-G16RevC.02	Geometry optimization Minimum	RwB97XD	DEF2SVP	-1337.10621515; Eh
	20-Apr-2026	/BS P2_S	Funes, Ignacio	Gaussian; 16; ES64L-G16RevC.02	Geometry optimization Minimum	RwB97XD	DEF2SVP	-1747.98238007; Eh
	20-Apr-2026	/BS TS_BS	Funes, Ignacio	Gaussian; 16; ES64L-G16RevC.02	Geometry optimization TS	UwB97XD	DEF2SVP	-1747.9050896; Eh
	20-Apr-2026	/BS R2_T	Funes, Ignacio	Gaussian; 16; ES64L-G16RevC.02	Geometry optimization Minimum	UwB97XD	DEF2SVP	-1747.93934627; Eh
	20-Apr-2026	/Marcus_Theory/SET/Landa_Nuclear PC1-N	Funes, Ignacio	Gaussian; 16; ES64L-G16RevC.02	Single point Structure	UwB97XD	DEF2SVP	-1869.84473706; Eh
	20-Apr-2026	/Marcus_Theory/SET/Landa_Nuclear PC2-N	Funes, Ignacio	Gaussian; 16; ES64L-G16RevC.02	Single point Structure	UwB97XD	DEF2SVP	-1869.83248201; Eh
	20-Apr-2026	/Marcus_Theory/SET/Landa_Solvent PC2_D	Funes, Ignacio	Gaussian; 16; ES64L-G16RevC.02	Single point Structure	UwB97XD	DEF2SVP	-1870.0721842; Eh
	20-Apr-2026	/Marcus_Theory/SET/Landa_Solvent PC2_T	Funes, Ignacio	Gaussian; 16; ES64L-G16RevC.02	Single point Structure	UwB97XD	DEF2SVP	-1869.8475639; Eh
	20-Apr-2026	/Marcus_Theory/SET/Landa_Solvent A2_D	Funes, Ignacio	Gaussian; 16; ES64L-G16RevC.02	Single point Structure	UwB97XD	DEF2SVP	-937.2826196; Eh
	20-Apr-2026	/Marcus_Theory/SET/Landa_Solvent A2_S	Funes, Ignacio	Gaussian; 16; ES64L-G16RevC.02	Single point Structure	UwB97XD	DEF2SVP	-937.4403833; Eh

Results 395491-395500 of 397032 (Search time: 0.244 seconds).