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Preview	Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy	Solv.	Vibr.	Orb.
	12-May-2026	/SN_TS/5-OTf Nidppf_SN_5OTf_sp	Ronson, Thomas; Rice, Scott; Nelson, David; Greaves, Megan; McVeigh, Nicholas; Munday, Rachel; Sproules, Stephen	Orca; 6.1.0; RELEASE	Single point	DFT	ma-def2-qzvp	-5923.71528706946629; Eh
	12-May-2026	/SN_TS/3-PyOTf Nidppf_SN_3PyOTf_B2_opt	Ronson, Thomas; Rice, Scott; Nelson, David; Greaves, Megan; McVeigh, Nicholas; Munday, Rachel; Sproules, Stephen	Orca; 6.0.1; RELEASE	Geometry optimization TS	DFT	-	-5976.01414179576022; Eh
	12-May-2026	/SN_TS/3-PyOTf Nidppf_SN_3PyOTf_B1_opt	Ronson, Thomas; Rice, Scott; Nelson, David; Greaves, Megan; McVeigh, Nicholas; Munday, Rachel; Sproules, Stephen	Orca; 6.0.1; RELEASE	Geometry optimization TS	DFT	-	-5975.94701205276397; Eh
	12-May-2026	/SN_TS/6-OTf Nidppf_SN_6OTf_chair_opt	Ronson, Thomas; Rice, Scott; Nelson, David; Greaves, Megan; McVeigh, Nicholas; Munday, Rachel; Sproules, Stephen	Orca; 6.0.1; RELEASE	Geometry optimization TS	DFT	-	-5962.39417195752867; Eh
	12-May-2026	/SN_TS/6-OTf Nidppf_SN_6OTf_boat_opt	Ronson, Thomas; Rice, Scott; Nelson, David; Greaves, Megan; McVeigh, Nicholas; Munday, Rachel; Sproules, Stephen	Orca; 6.0.1; RELEASE	Geometry optimization TS	DFT	-	-5962.38686890368808; Eh
	12-May-2026	/SN_TS/5-OTf Nidppf_SN_5OTf_opt	Ronson, Thomas; Rice, Scott; Nelson, David; Greaves, Megan; McVeigh, Nicholas; Munday, Rachel; Sproules, Stephen	Orca; 6.0.1; RELEASE	Geometry optimization TS	DFT	-	-5923.08217362766482; Eh
	12-May-2026	/SN_TS/2-PyOTf Nidppf_SN_2PyOTf_B2_sp	Ronson, Thomas; Rice, Scott; Nelson, David; Greaves, Megan; McVeigh, Nicholas; Munday, Rachel; Sproules, Stephen	Orca; 6.1.0; RELEASE	Single point	DFT	ma-def2-qzvp	-5976.68560860270009; Eh
	15-May-2026	/Figure 4_Table S3/Single_points/B3LYP_TZVPD(Cl)_SMD(ethanol) 2a	Roca Sanchez, Izan; Luis Luis, Josep Maria; Romero Garcia, Maria Isabel	Gaussian; 16; ES64L-G16RevA.03	Single point Structure	RB3LYP	DEF2TZVP GEN	-2852.830721; Eh
	15-May-2026	/Figure 4_Table S3/Optimization_frequencies 2c-S_enant1_opt	Roca Sanchez, Izan; Luis Luis, Josep Maria; Romero Garcia, Maria Isabel	Gaussian; 16; ES64L-G16RevA.03	Geometry optimization Minimum	RB3LYP	DEF2SVP GEN	-2850.75666768; Eh
	15-May-2026	/Figure 4_Table S3/Optimization_frequencies 2c-S_enant2_opt	Roca Sanchez, Izan; Luis Luis, Josep Maria; Romero Garcia, Maria Isabel	Gaussian; 16; ES64L-G16RevA.03	Geometry optimization Minimum	RB3LYP	DEF2SVP GEN	-2850.75666765; Eh

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