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Preview	Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy	Solv.	Vibr.	Orb.
	12-Nov-2025	TS-Int-2_dash3_T1_Opt	Hölter, Niklas	Orca; 6.0.1; RELEASE	Single point	DFT	def2-TZVP; def2/J; CPCM(Toluene)	-1323.36696300145650; Eh
	28-Apr-2026	B2Pin2DMSO_OB	DeSnoo, William; Tantillo, Dean	Gaussian; 16; ES64L-G16RevA.03	Geometry optimization Minimum	RPBE1PBE	DEF2SVP	-1373.70410868; Eh
	28-Apr-2026	B2Pin2DMSO_TS	DeSnoo, William; Tantillo, Dean	Gaussian; 16; ES64L-G16RevA.03	Geometry optimization TS	RPBE1PBE	DEF2SVP	-1373.69881336; Eh
	28-Apr-2026	B2Pin2DMSO	DeSnoo, William; Tantillo, Dean	Gaussian; 16; ES64L-G16RevA.03	Geometry optimization Minimum	RPBE1PBE	DEF2SVP	-1373.70525548; Eh
	28-Apr-2026	Cy-Otf	DeSnoo, William; Tantillo, Dean	Gaussian; 16; ES64L-G16RevA.03	Geometry optimization Minimum	RPBE1PBE	DEF2SVP	-1193.80014102; Eh
	28-Apr-2026	B2pin2	DeSnoo, William; Tantillo, Dean	Gaussian; 16; ES64L-G16RevA.03	Geometry optimization Minimum	RPBE1PBE	DEF2SVP	-821.042354957; Eh
	28-Apr-2026	2a	DeSnoo, William; Tantillo, Dean	Gaussian; 16; ES64L-G16RevC.01	Geometry optimization Minimum	RPBE1PBE	DEF2SVP	-1351.32516059; Eh
	28-Apr-2026	dba	DeSnoo, William; Tantillo, Dean	Gaussian; 16; ES64L-G16RevA.03	Geometry optimization Minimum	RPBE1PBE	DEF2SVP	-730.100637475; Eh
	30-Apr-2026	/AB-DB Quinolones - Sitafloxacin 0 Quinolones - Sitafloxacin 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)	-1784.59324505; Eh
	30-Apr-2026	/AB-DB Sulphonamides - Sulfanitran 0 Sulphonamides - Sulfanitran 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)	-1479.78542607; Eh

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