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Preview	Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy	Solv.	Vibr.	Orb.
	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 Rifamycin 0 Rifamycin 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)	-2395.72973468; 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 Rifamycin 0 Rifamycin 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)	-2395.6957072; Eh
	28-Apr-2026	TS1OA_R	DeSnoo, William; Tantillo, Dean	Gaussian; 16; ES64L-G16RevC.01	Geometry optimization Minimum	RPBE1PBE	DEF2SVP	-3391.41749803; Eh
	28-Apr-2026	TS1OA_P	DeSnoo, William; Tantillo, Dean	Gaussian; 16; ES64L-G16RevC.01	Geometry optimization Minimum	RPBE1PBE	DEF2SVP	-3391.42577089; Eh
	28-Apr-2026	TS2MI_P	DeSnoo, William; Tantillo, Dean	Gaussian; 16; ES64L-G16RevA.03	Geometry optimization Minimum	RPBE1PBE	DEF2SVP	-3138.24710639; Eh
	28-Apr-2026	TS2MI	DeSnoo, William; Tantillo, Dean	Gaussian; 16; ES64L-G16RevA.03	Geometry optimization TS	RPBE1PBE	DEF2SVP	-3138.18293239; Eh
	12-Nov-2025	Int-2_dash1_T1_Opt	Hölter, Niklas	Orca; 6.0.1; RELEASE	Geometry optimization Minimum	DFT	def2-TZVP; def2/J; CPCM(Toluene)	-1323.10573888989688; Eh

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