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Collection Name
AB-DB dataset

Item hits:

Preview	Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy	Solv.	Vibr.	Orb.
	21-Apr-2026	/cycle RA	Jesus, Jover; Heras Domingo, Javier	Gaussian; 09; ES64L-G09RevD.01	Geometry optimization TS	UB3LYP	6-31G(D)	-826.687819420; Eh
	28-Apr-2026	S-3aa	Kiriakidi, Sofia	Orca; 6.1.1; RELEASE	Geometry optimization Minimum	DFT	CPCM(acetonitrile)	-5375.65537720049178; Eh
	28-Apr-2026	R-3aa	Kiriakidi, Sofia	Orca; 6.1.1; RELEASE	Geometry optimization	DFT	CPCM(acetonitrile)	-5375.64885839815906; Eh
	28-Apr-2026	/AB-DB Piromidic_acid -1 Piromidic_acid -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)	-987.410633789; Eh
	28-Apr-2026	/AB-DB Piromidic_acid -1 Piromidic_acid -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)	-987.2999422; Eh
	28-Apr-2026	/AB-DB Zabofloxacin 0 Zabofloxacin 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)	-1410.47015604; Eh
	28-Apr-2026	/AB-DB Olaquindox 0 Olaquindox 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)	-930.189466965; Eh
	28-Apr-2026	/AB-DB Pradofloxacin 0 Pradofloxacin 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)	-1357.2471922; Eh
	28-Apr-2026	/AB-DB Zabofloxacin 0 Zabofloxacin 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)	-1410.331; Eh

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