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Preview	Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy	Solv.	Vibr.	Orb.
	18-Feb-2026	SIA_Se	Ahmed, Yusef	Gaussian; 16; ES64L-G16RevA.03	Geometry optimization Minimum	RB3LYP	DEF2SVP	-3062.40263627; Eh
	18-Feb-2026	CH3SO2OH	Ahmed, Yusef	Gaussian; 16; ES64L-G16RevA.03	Geometry optimization Minimum	RB3LYP	DEF2SVP	-664.016103451; Eh
	18-Feb-2026	SDA_S	Ahmed, Yusef	Gaussian; 16; ES64L-G16RevA.03	Geometry optimization Minimum	RB3LYP	DEF2SVP	-1579.75704585; Eh
	18-Feb-2026	SIA_C_NH	Ahmed, Yusef	Gaussian; 16; ES64L-G16RevA.03	Geometry optimization Minimum	RB3LYP	DEF2SVP	-281.381416506; Eh
	10-Sep-2025	TSE_SP_toluene	Limburg, Bart; Duran, Jordi; Companyó, Xavier	Gaussian; 09; ES64L-G09RevD.01	Single point Structure	RB3LYP	AUG-CC-PVTZ	-1622.5490528; Eh
	10-Sep-2025	TSD_SP_toluene	Limburg, Bart; Duran, Jordi; Companyó, Xavier	Gaussian; 09; ES64L-G09RevD.01	Single point Structure	RB3LYP	AUG-CC-PVTZ	-1622.5240046; Eh
	10-Sep-2025	TSA_SP_toluene	Limburg, Bart; Duran, Jordi; Companyó, Xavier	Gaussian; 09; ES64L-G09RevD.01	Single point Structure	RB3LYP	AUG-CC-PVTZ	-1021.8789561; Eh
	10-Sep-2025	TSB_SP_toluene	Limburg, Bart; Duran, Jordi; Companyó, Xavier	Gaussian; 09; ES64L-G09RevD.01	Single point Structure	RB3LYP	AUG-CC-PVTZ	-1021.8751192; Eh
	10-Sep-2025	TSC_SP_toluene	Limburg, Bart; Duran, Jordi; Companyó, Xavier	Gaussian; 09; ES64L-G09RevD.01	Single point Structure	RB3LYP	AUG-CC-PVTZ	-915.0119018; Eh
	10-Sep-2025	8-F_SP_thf	Limburg, Bart; Duran, Jordi; Companyó, Xavier	Gaussian; 09; ES64L-G09RevD.01	Single point Structure	RB3LYP	AUG-CC-PVTZ	-1021.9070309; Eh

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