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Preview	Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy	Solv.	Vibr.	Orb.
	10-Sep-2025	TSF_opt_dmf	Limburg, Bart; Duran, Jordi; Companyó, Xavier	Gaussian; 09; ES64L-G09RevD.01	Geometry optimization TS	RB3LYP	6-31+G(D,P)	-1376.62194482; Eh
	10-Sep-2025	9-TMA+_SP_dmf	Limburg, Bart; Duran, Jordi; Companyó, Xavier	Gaussian; 09; ES64L-G09RevD.01	Single point Structure	RB3LYP	AUG-CC-PVTZ	-915.0406601; Eh
	10-Sep-2025	7_opt_thf	Limburg, Bart; Duran, Jordi; Companyó, Xavier	Gaussian; 09; ES64L-G09RevD.01	Geometry optimization Minimum	RB3LYP	6-31+G(D,P)	-1021.58556978; Eh
	10-Sep-2025	5g_opt_thf	Limburg, Bart; Duran, Jordi; Companyó, Xavier	Gaussian; 09; ES64L-G09RevD.01	Geometry optimization Minimum	RB3LYP	6-31+G(D,P)	-345.401024649; Eh
	10-Sep-2025	10_SP_dmf	Limburg, Bart; Duran, Jordi; Companyó, Xavier	Gaussian; 09; ES64L-G09RevD.01	Single point Structure	RB3LYP	AUG-CC-PVTZ	-1622.5669692; Eh
	20-Feb-2026	/Starting_material Ocimene	Le Roch, Mikaël; Tortajada Navarro, Andreu	Orca; 6.1.0; RELEASE	Geometry optimization Minimum	DFT	DEF2-TZVP	-390.67352068551486; Eh
	18-Feb-2026	SDA_O_Mesyl	Ahmed, Yusef	Gaussian; 16; ES64L-G16RevA.03	Geometry optimization Minimum	RB3LYP	DEF2SVP	-1303.98230854; Eh
	18-Feb-2026	SIA_O	Ahmed, Yusef	Gaussian; 16; ES64L-G16RevA.03	Geometry optimization Minimum	RB3LYP	DEF2SVP	-736.224250127; Eh
	18-Feb-2026	SO_5	Ahmed, Yusef	Gaussian; 16; ES64L-G16RevA.03	Geometry optimization Minimum	RB3LYP	DEF2SVP	-627.873173368; Eh
	20-Feb-2026	/Catalytic_turnover/Deprotonation_at_C3/Gas phase A-neoallocimene	Le Roch, Mikaël; Tortajada Navarro, Andreu	Orca; 6.1.1; RELEASE	Geometry optimization Minimum	DFT	def2-TZVP	-1309.40626189542218; Eh

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