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.
	2-Jul-2026	/AB-DB Macrolides - Cethromycin +1 Macrolides - Cethromycin +1 elec-pot	Hospital Gasch, Adam; Malloci, Giuliano; Gervasoni, Silvia	Gaussian; 16; ES64L-G16RevA.03	Single point Structure	#B3LYP	6-31G(D,P)	-2552.9512998; Eh
	2-Jul-2026	/AB-DB Penicillins - 6apa -1 Penicillins - 6apa -1 elec-pot	Hospital Gasch, Adam; Malloci, Giuliano; Gervasoni, Silvia	Gaussian; 16; ES64L-G16RevA.03	Single point Structure	#B3LYP	6-31G(D,P)	-1044.8900247; Eh
	2-Jul-2026	/AB-DB Dyes - HT33342 +1 Dyes - HT33342 +1 opt-freq	Hospital Gasch, Adam; Malloci, Giuliano; Gervasoni, Silvia	Gaussian; 16; ES64L-G16RevA.03	Geometry optimization Minimum	B3LYP	6-31G(D,P)	-1450.02678358; Eh
	2-Jul-2026	/AB-DB Dyes - HT33342 +1 Dyes - HT33342 +1 elec-pot	Hospital Gasch, Adam; Malloci, Giuliano; Gervasoni, Silvia	Gaussian; 16; ES64L-G16RevA.03	Single point Structure	#B3LYP	6-31G(D,P)	-1449.9287458; Eh
	2-Jul-2026	/AB-DB Sulphonamides - Sulfamazone -2 Sulphonamides - Sulfamazone -2 opt-freq	Hospital Gasch, Adam; Malloci, Giuliano; Gervasoni, Silvia	Gaussian; 16; ES64L-G16RevA.03	Geometry optimization Minimum	B3LYP	6-31G(D,P)	-2541.31604584; Eh
	2-Jul-2026	/AB-DB Oxazolidinones - Cadazolid -1 Oxazolidinones - Cadazolid -1 opt-freq	Hospital Gasch, Adam; Malloci, Giuliano; Gervasoni, Silvia	Gaussian; 16; ES64L-G16RevA.03	Geometry optimization Minimum	B3LYP	6-31G(D,P)	-2087.84111647; Eh
	2-Jul-2026	/AB-DB Sulphonamides - Sulfamazone -2 Sulphonamides - Sulfamazone -2 elec-pot	Hospital Gasch, Adam; Malloci, Giuliano; Gervasoni, Silvia	Gaussian; 16; ES64L-G16RevA.03	Single point Structure	#B3LYP	6-31G(D,P)	-2541.0665482; Eh
	2-Jul-2026	/AB-DB Quinolines - Nitroxoline 0 Quinolines - Nitroxoline 0 opt-freq	Hospital Gasch, Adam; Malloci, Giuliano; Gervasoni, Silvia	Gaussian; 16; ES64L-G16RevA.03	Geometry optimization Minimum	B3LYP	6-31G(D,P)	-681.677987051; Eh
	2-Jul-2026	/AB-DB Oxazolidinones - Cadazolid -1 Oxazolidinones - Cadazolid -1 elec-pot	Hospital Gasch, Adam; Malloci, Giuliano; Gervasoni, Silvia	Gaussian; 16; ES64L-G16RevA.03	Single point Structure	#B3LYP	6-31G(D,P)	-2087.7096096; Eh
	2-Jul-2026	/AB-DB Macrolides - Miocamycin +1 Macrolides - Miocamycin +1 opt-freq	Hospital Gasch, Adam; Malloci, Giuliano; Gervasoni, Silvia	Gaussian; 16; ES64L-G16RevA.03	Geometry optimization Minimum	B3LYP	6-31G(D,P)	-3091.65155141; Eh

Results 402981-402990 of 403438 (Search time: 0.252 seconds).