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Preview	Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy	Solv.	Vibr.	Orb.
	12-Nov-2025	4b_DvTE_init	Hölter, Niklas	Gaussian; 16; ES64L-G16RevC.01	Geometry optimization Minimum	RM062X	6-31G(D)	-1322.82592565; Eh
	12-Nov-2025	TS-Int-2_dash2_T1_Sp	Hölter, Niklas	Orca; 6.0.1; RELEASE	Single point	DFT	def2-QZVPPD; DEF2/J; CPCM(Toluene)	-1323.44934794223855; Eh
	12-Nov-2025	TS-Int-2_dash1_T1_Sp	Hölter, Niklas	Orca; 6.0.1; RELEASE	Single point	DFT	def2-QZVPPD; DEF2/J; CPCM(Toluene)	-1323.45051088660807; Eh
	12-Nov-2025	MECP-4b_Opt	Hölter, Niklas	Orca; 6.0.1; RELEASE	Geometry optimization	DFT	def2-QZVPPD; DEF2/J; CPCM(Toluene)	-1323.47296729609548; Eh
	30-Apr-2026	/AB-DB Penicillins - Ticarcillin -2 Penicillins - Ticarcillin -2 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)	-1937.56433675; Eh
	30-Apr-2026	/AB-DB Cephalosporins - Loracarbef -1 Cephalosporins - Loracarbef -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)	-1544.1272164; Eh
	30-Apr-2026	/AB-DB Quinolones - Ofloxacin 0 Quinolones - Ofloxacin 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)	-1262.97238508; Eh
	30-Apr-2026	/AB-DB Quinolones - Nadifloxacin -1 Quinolones - Nadifloxacin -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)	-1246.3844699; Eh
	30-Apr-2026	/AB-DB Carbapenems - Razupenem 0 Carbapenems - Razupenem 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)	-1959.9212565; Eh
	30-Apr-2026	/AB-DB Others - WCK-4234 -1 Others - WCK-4234 -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)	-1210.17400474; Eh

Results 395831-395840 of 397032 (Search time: 0.21 seconds).