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.
	30-Apr-2026	/AB-DB Quinolones - Sparfloxacin 0 Quinolones - Sparfloxacin 0 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)	-1381.5065569; Eh
	30-Apr-2026	/AB-DB Cefquinome 0 Cefquinome 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)	-2391.89549758; Eh
	30-Apr-2026	/AB-DB Gamithromycin +2 Gamithromycin +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)	-2582.9562296; Eh
	30-Apr-2026	/AB-DB Roxarsone 0 Roxarsone 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)	-2972.03379375; Eh
	20-Feb-2026	/Catalytic_turnover/Deprotonation_at_C3/Solvation A-neoallocimene-CPCM	Le Roch, Mikaël; Tortajada Navarro, Andreu	Orca; 6.1.1; RELEASE	Geometry optimization Minimum	DFT	def2-TZVP; CPCM	-1309.40612182720292; Eh
	20-Feb-2026	/Catalytic_turnover/Deprotonation_at_C3/Solvation ATS-neoallocimene-CPCM	Le Roch, Mikaël; Tortajada Navarro, Andreu	Orca; 6.1.0; RELEASE	Geometry optimization TS	DFT	def2-TZVP; CPCM	-1309.36808536087574; Eh
	20-Feb-2026	/Catalytic_turnover/Deprotonation_at_C5 CTS-neoallocimene	Le Roch, Mikaël; Tortajada Navarro, Andreu	Orca; 6.1.0; RELEASE	Geometry optimization TS	DFT	def2-tzvp	-1309.33400347914016; Eh
	20-Feb-2026	/Catalytic_turnover/Deprotonation_at_C3/Gas phase A-TMP(H)	Le Roch, Mikaël; Tortajada Navarro, Andreu	Orca; 6.1.1; RELEASE	Geometry optimization Minimum	DFT	def2-TZVP	-1327.92311701243648; Eh
	20-Feb-2026	/Catalytic_turnover/Deprotonation_at_C5 D-neoallocimene	Le Roch, Mikaël; Tortajada Navarro, Andreu	Orca; 6.1.0; RELEASE	Geometry optimization Minimum	DFT	def2-tzVP	-1309.39245344385768; Eh
	20-Feb-2026	/Catalytic_turnover/Deprotonation_at_C5 C-neoallocimene	Le Roch, Mikaël; Tortajada Navarro, Andreu	Orca; 6.1.0; RELEASE	Geometry optimization Minimum	DFT	def2-tzVP	-1309.37574399922755; Eh

Results 396621-396630 of 397032 (Search time: 0.216 seconds).