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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/7-OTf Nidppf_SN_7OTf_chair_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	-6002.33445223556464; Eh
	12-May-2026	/SN_TS/7-OTf Nidppf_SN_7OTf_boat_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	-6002.33156459513521; Eh
	12-May-2026	/SN_TS/8-OTf Nidppf_SN_8OTf_A_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	-6041.64653886407723; Eh
	12-May-2026	/NiII_final/3-PyOTf NiOTf3Pydppf_opt	Ronson, Thomas; Rice, Scott; Nelson, David; Greaves, Megan; McVeigh, Nicholas; Munday, Rachel; Sproules, Stephen	Orca; 6.0.1; RELEASE	Geometry optimization Minimum	DFT	-	-5976.06376736699167; Eh
	12-May-2026	/SN_TS/7-OTf Nidppf_SN_7OTf_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	-	-6001.65246510196266; Eh
	12-May-2026	/SN_TS/7-OTf Nidppf_SN_7OTf_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	-	-6001.68325367753278; Eh
	12-May-2026	/SN_TS/8-OTf Nidppf_SN_8OTf_A_opt	Ronson, Thomas; Rice, Scott; Nelson, David; Greaves, Megan; McVeigh, Nicholas; Munday, Rachel; Sproules, Stephen	Orca; 6.0.1; RELEASE	Geometry optimization TS	DFT	-	-6040.98801883555643; Eh
	12-May-2026	/SN_TS/8-OTf Nidppf_SN_8OTf_B_opt	Ronson, Thomas; Rice, Scott; Nelson, David; Greaves, Megan; McVeigh, Nicholas; Munday, Rachel; Sproules, Stephen	Orca; 6.0.1; RELEASE	Geometry optimization TS	DFT	-	-6040.99328510720079; Eh
	14-May-2026	molecule1f	Komorovsky, Stanislav; Asher, James R; Marek, Radek; Berger, Raphael J F; Blasco Santana, Daniel; Novotny, Jan	AMS; 2024.102; r122055	Geometry optimization	PBE0 == Not Default ==	-	-26.970189; eV
	14-May-2026	molecule1a	Komorovsky, Stanislav; Asher, James R; Marek, Radek; Berger, Raphael J F; Blasco Santana, Daniel; Novotny, Jan	AMS; 2024.102; r122055	Geometry optimization NMR	PBE0 == Not Default ==	-	-14.278503; eV

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