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-Feb-2026	/Catalytic_turnover/Deprotonation_at_C7 E-TMP(H)	Le Roch, Mikaël; Tortajada Navarro, Andreu	Orca; 6.0.1; RELEASE	Geometry optimization Minimum	DFT	def2-TZVP	-1327.89649065621961; Eh
	20-Feb-2026	/Catalytic_turnover/Deprotonation_at_C7 F-TMP(H)	Le Roch, Mikaël; Tortajada Navarro, Andreu	Orca; 6.0.1; RELEASE	Geometry optimization Minimum	DFT	def2-TZVP	-1327.92301509894196; Eh
	20-Feb-2026	/Catalytic_turnover/Deprotonation_at_C7 ETS-TMP(H)	Le Roch, Mikaël; Tortajada Navarro, Andreu	Orca; 6.0.1; RELEASE	Geometry optimization TS	DFT	def2-TZVP	-1327.85957808056719; Eh
	30-Apr-2026	/AB-DB Cephalosporins - Cefoxitin -1 Cephalosporins - Cefoxitin -1 qm_opt-freq	Vargiu, Attilio; Zgurskaya, Helen; Hospital Gasch, Adam; Malloci, Giuliano; Gervasoni, Silvia; Bosin, Andrea; Ruggerone, Paolo	Gaussian; 16; ES64L-G16RevA.03	Geometry optimization Minimum	RB3LYP	6-31G(D,P)	-2106.70008440; Eh
	30-Apr-2026	/AB-DB Aminocoumarins - Chlorobiocin -1 Aminocoumarins - Chlorobiocin -1 qm_elec-pot	Vargiu, Attilio; Zgurskaya, Helen; Hospital Gasch, Adam; Malloci, Giuliano; Gervasoni, Silvia; Bosin, Andrea; Ruggerone, Paolo	Gaussian; 16; ES64L-G16RevA.03	Single point Structure	RB3LYP	6-31G(D,P)	-2752.6762689; Eh
	30-Apr-2026	/AB-DB Macrolides - Roxithromycin +1 Macrolides - Roxithromycin +1 qm_opt-freq	Vargiu, Attilio; Zgurskaya, Helen; Hospital Gasch, Adam; Malloci, Giuliano; Gervasoni, Silvia; Bosin, Andrea; Ruggerone, Paolo	Gaussian; 16; ES64L-G16RevA.03	Geometry optimization Minimum	RB3LYP	6-31G(D,P)	-2846.42400498; Eh
	30-Apr-2026	/AB-DB Cephalosporins - Cefetamet -1 Cephalosporins - Cefetamet -1 qm_opt-freq	Vargiu, Attilio; Zgurskaya, Helen; Hospital Gasch, Adam; Malloci, Giuliano; Gervasoni, Silvia; Bosin, Andrea; Ruggerone, Paolo	Gaussian; 16; ES64L-G16RevA.03	Geometry optimization Minimum	RB3LYP	6-31G(D,P)	-1988.27328407; Eh
	30-Apr-2026	/AB-DB Monobactams - Pirazmonam -2 Monobactams - Pirazmonam -2 qm_elec-pot	Vargiu, Attilio; Zgurskaya, Helen; Hospital Gasch, Adam; Malloci, Giuliano; Gervasoni, Silvia; Bosin, Andrea; Ruggerone, Paolo	Gaussian; 16; ES64L-G16RevA.03	Single point Structure	RB3LYP	6-31G(D,P)	-3098.1707881; Eh
	30-Apr-2026	/AB-DB Carbapenems - Faropenem -1 Carbapenems - Faropenem -1 qm_elec-pot	Vargiu, Attilio; Zgurskaya, Helen; Hospital Gasch, Adam; Malloci, Giuliano; Gervasoni, Silvia; Bosin, Andrea; Ruggerone, Paolo	Gaussian; 16; ES64L-G16RevA.03	Single point Structure	RB3LYP	6-31G(D,P)	-1294.7926992; Eh
	30-Apr-2026	/AB-DB Sultamicillin 0 Sultamicillin 0 qm_opt-freq	Vargiu, Attilio; Zgurskaya, Helen; Hospital Gasch, Adam; Malloci, Giuliano; Gervasoni, Silvia; Bosin, Andrea; Ruggerone, Paolo	Gaussian; 16; ES64L-G16RevA.03	Geometry optimization Minimum	RB3LYP	6-31G(D,P)	-2663.13277000; Eh

Results 396631-396640 of 397032 (Search time: 0.254 seconds).