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Preview	Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy	Solv.	Vibr.	Orb.
	6-Mar-2026	aldol_neutral_second_TS77	Matsutani, Satoshi	GRRM; 23	Saddle	wB97XD	def2svpp	-739.265893419396; Eh	-		-
	12-May-2026	/SN_TS/8-OTf Nidppf_SN_8OTf_D_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	-6041.64118134171622; Eh
	12-May-2026	/NiII_final/PhOTf NiOTfPhdppf_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	-5960.69303817369291; Eh
	12-May-2026	/NiII_final/2-PyOTf NiOTf2Pydppf_opt	Ronson, Thomas; Rice, Scott; Nelson, David; Greaves, Megan; McVeigh, Nicholas; Munday, Rachel; Sproules, Stephen	Orca; 6.0.1; RELEASE	Geometry optimization Minimum	DFT	-	-5976.07527415866934; Eh
	12-May-2026	/NiII_final/PhOTf NiOTfPhdppf_opt	Ronson, Thomas; Rice, Scott; Nelson, David; Greaves, Megan; McVeigh, Nicholas; Munday, Rachel; Sproules, Stephen	Orca; 6.0.1; RELEASE	Geometry optimization Minimum	DFT	-	-5960.03399982544943; Eh
	12-May-2026	/SN_TS/8-OTf Nidppf_SN_8OTf_D_opt	Ronson, Thomas; Rice, Scott; Nelson, David; Greaves, Megan; McVeigh, Nicholas; Munday, Rachel; Sproules, Stephen	Orca; 6.0.1; RELEASE	Geometry optimization TS	DFT	-	-6040.98817612656239; Eh
	6-Mar-2026	aldol_neutral_second_TS153	Matsutani, Satoshi	GRRM; 23	Saddle	wB97XD	def2svpp	-739.268401764393; Eh	-		-
	6-Mar-2026	aldol_neutral_second_TS154	Matsutani, Satoshi	GRRM; 23	Saddle	wB97XD	def2svpp	-739.265508632306; Eh	-		-
	6-Mar-2026	aldol_neutral_second_TS156	Matsutani, Satoshi	GRRM; 23	Saddle	wB97XD	def2svpp	-739.263861843325; Eh	-		-
	6-Mar-2026	aldol_neutral_second_TS152	Matsutani, Satoshi	GRRM; 23	Saddle	wB97XD	def2svpp	-739.262985072244; Eh	-		-

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