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Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy	Solv.	Orb.
6-Mar-2026	aldol_neutral_initial_TS6_1	Matsutani, Satoshi	GRRM; 23	Saddle	wB97XD	def2svpp	-739.261711713769; Eh	-	-
6-Mar-2026	aldol_neutral_initial_TS3_0	Matsutani, Satoshi	GRRM; 23	Saddle	wB97XD	def2svpp	-739.264134467378; Eh	-	-
6-Mar-2026	aldol_neutral_initial_TS10_0	Matsutani, Satoshi	GRRM; 23	Saddle	wB97XD	def2svpp	-739.264135959641; Eh	-	-
5-Mar-2026	NH3.H2O molecule	BHATTACHARYA, LABANYA; Nesterenko, Artiom	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 02 2024 12:47:18) complex	Geometry optimization	DFT	-	-34.53807863; eV
6-Mar-2026	aldol_neutral_initial_TS8_0	Matsutani, Satoshi	GRRM; 23	Saddle	wB97XD	def2svpp	-739.263147951496; Eh	-	-
5-Mar-2026	NH4...OH molecule	BHATTACHARYA, LABANYA; Nesterenko, Artiom	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Apr 22 2021 11:40:46) complex	Single point	DFT	-	-32.98275233; eV
5-Mar-2026	OH molecule	BHATTACHARYA, LABANYA; Nesterenko, Artiom	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Apr 22 2021 11:40:46) complex	Geometry optimization	DFT	-	-7.95466428; eV
6-Mar-2026	aldol_neutral_initial_TS102_0	Matsutani, Satoshi	GRRM; 23	Saddle	wB97XD	def2svpp	-739.265294374934; Eh	-	-
6-Mar-2026	aldol_neutral_initial_TS103_0	Matsutani, Satoshi	GRRM; 23	Saddle	wB97XD	def2svpp	-739.260745684348; Eh	-	-
6-Mar-2026	aldol_neutral_initial_TS104_0	Matsutani, Satoshi	GRRM; 23	Saddle	wB97XD	def2svpp	-739.260782760120; Eh	-	-

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