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 Ionophores - Monensin -1 Ionophores - Monensin -1 elec-pot	Hospital Gasch, Adam; Malloci, Giuliano; Gervasoni, Silvia	Gaussian; 16; ES64L-G16RevA.03	Single point Structure	#B3LYP	6-31G(D,P)	-2236.1760079; Eh
	2-Jul-2026	/AB-DB Beta lactamase inhibitors - Durlobactam -1 Beta lactamase inhibitors - Durlobactam -1 opt-freq	Hospital Gasch, Adam; Malloci, Giuliano; Gervasoni, Silvia	Gaussian; 16; ES64L-G16RevA.03	Geometry optimization Minimum	B3LYP	6-31G(D,P)	-1324.73431020; Eh
	2-Jul-2026	/AB-DB Beta lactamase inhibitors - Durlobactam -1 Beta lactamase inhibitors - Durlobactam -1 elec-pot	Hospital Gasch, Adam; Malloci, Giuliano; Gervasoni, Silvia	Gaussian; 16; ES64L-G16RevA.03	Single point Structure	#B3LYP	6-31G(D,P)	-1324.6357009; Eh
	2-Jul-2026	/AB-DB Aminoglycosides - Streptomycin +3 Aminoglycosides - Streptomycin +3 opt-freq	Hospital Gasch, Adam; Malloci, Giuliano; Gervasoni, Silvia	Gaussian; 16; ES64L-G16RevA.03	Geometry optimization Minimum	B3LYP	6-31G(D,P)	-2111.09357378; Eh
	2-Jul-2026	/AB-DB DHFR inhibitors - Tetroxoprim +1 DHFR inhibitors - Tetroxoprim +1 opt-freq	Hospital Gasch, Adam; Malloci, Giuliano; Gervasoni, Silvia	Gaussian; 16; ES64L-G16RevA.03	Geometry optimization Minimum	B3LYP	6-31G(D,P)	-1143.33340341; Eh
	2-Jul-2026	/AB-DB Aminoglycosides - Tobramycin +5 Aminoglycosides - Tobramycin +5 opt-freq	Hospital Gasch, Adam; Malloci, Giuliano; Gervasoni, Silvia	Gaussian; 16; ES64L-G16RevA.03	Geometry optimization Minimum	B3LYP	6-31G(D,P)	-1661.25599700; Eh
	2-Jul-2026	/AB-DB Aminoglycosides - Streptomycin +3 Aminoglycosides - Streptomycin +3 elec-pot	Hospital Gasch, Adam; Malloci, Giuliano; Gervasoni, Silvia	Gaussian; 16; ES64L-G16RevA.03	Single point Structure	#B3LYP	6-31G(D,P)	-2110.6417352; Eh
	2-Jul-2026	/AB-DB DHFR inhibitors - Tetroxoprim +1 DHFR inhibitors - Tetroxoprim +1 elec-pot	Hospital Gasch, Adam; Malloci, Giuliano; Gervasoni, Silvia	Gaussian; 16; ES64L-G16RevA.03	Single point Structure	#B3LYP	6-31G(D,P)	-1143.2571619; Eh
	2-Jul-2026	/AB-DB Aminoglycosides - Tobramycin +5 Aminoglycosides - Tobramycin +5 elec-pot	Hospital Gasch, Adam; Malloci, Giuliano; Gervasoni, Silvia	Gaussian; 16; ES64L-G16RevA.03	Single point Structure	#B3LYP	6-31G(D,P)	-1659.9916295; Eh
	2-Jul-2026	/AB-DB Aminoglycosides - Amikacin +3 Aminoglycosides - Amikacin +3 elec-pot	Hospital Gasch, Adam; Malloci, Giuliano; Gervasoni, Silvia	Gaussian; 16; ES64L-G16RevA.03	Single point Structure	#B3LYP	6-31G(D,P)	-2116.8645233; Eh

Results 403291-403300 of 403353 (Search time: 0.222 seconds).