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Item hits:

Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy	Solv.	Orb.
5-Mar-2026	R_product_opt	Schmoltzi, Lisa; Kästner, Johannes	TURBOMOLE; 7.7.1	Single point Minimum	U-DFT	def2-mSVP	-742.6237346535; Eh
5-Mar-2026	S_product_opt	Schmoltzi, Lisa; Kästner, Johannes	TURBOMOLE; 7.7.1	Single point Minimum	U-DFT	def2-mSVP	-742.6237336304; Eh
5-Mar-2026	TSIIi_opt	Schmoltzi, Lisa; Kästner, Johannes	TURBOMOLE; 7.7.1	Single point TS	U-DFT	def2-mSVP	-5360.435551385; Eh
5-Mar-2026	TSIs_opt	Schmoltzi, Lisa; Kästner, Johannes	-	Single point TS	U-DFT	def2-mSVP	-4862.255865021; Eh
6-Mar-2026	aldol_neutral_initial_TS130_0	Matsutani, Satoshi	GRRM; 23	Saddle	wB97XD	def2svpp	-739.265395711967; Eh	-	-
6-Mar-2026	aldol_neutral_initial_TS119_0	Matsutani, Satoshi	GRRM; 23	Saddle	wB97XD	def2svpp	-739.265859627610; Eh	-	-
6-Mar-2026	aldol_neutral_initial_TS129_0	Matsutani, Satoshi	GRRM; 23	Saddle	wB97XD	def2svpp	-739.265052645615; Eh	-	-
6-Mar-2026	aldol_neutral_initial_TS120_0	Matsutani, Satoshi	GRRM; 23	Saddle	wB97XD	def2svpp	-739.261323429149; Eh	-	-
6-Mar-2026	aldol_neutral_initial_TS122_0	Matsutani, Satoshi	GRRM; 23	Saddle	wB97XD	def2svpp	-739.265917270152; Eh	-	-
6-Mar-2026	aldol_neutral_initial_TS118_0	Matsutani, Satoshi	GRRM; 23	Saddle	wB97XD	def2svpp	-739.263621525188; Eh	-	-

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