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Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy	Solv.	Orb.
5-Mar-2026	IIIai_sp	Schmoltzi, Lisa; Kästner, Johannes	TURBOMOLE; 7.7.1	Single point	U-DFT	def2-TZVP	-5368.993010796; Eh
5-Mar-2026	IIIs_sp	Schmoltzi, Lisa; Kästner, Johannes	TURBOMOLE; 7.7.1	Single point	U-DFT	def2-TZVP	-5369.008894560; Eh
5-Mar-2026	IVi_sp	Schmoltzi, Lisa; Kästner, Johannes	TURBOMOLE; 7.7.1	Single point	U-DFT	def2-TZVP	-5369.026581569; Eh
5-Mar-2026	IVs_sp	Schmoltzi, Lisa; Kästner, Johannes	TURBOMOLE; 7.7.1	Single point	U-DFT	def2-TZVP	-5369.001015918; Eh
5-Mar-2026	S_product_sp	Schmoltzi, Lisa; Kästner, Johannes	TURBOMOLE; 7.7.1	Single point	U-DFT	def2-TZVP	-744.1794189602; Eh
5-Mar-2026	R_product_sp	Schmoltzi, Lisa; Kästner, Johannes	TURBOMOLE; 7.7.1	Single point	U-DFT	def2-TZVP	-744.1794096696; Eh
5-Mar-2026	nitromethane_sp	Schmoltzi, Lisa; Kästner, Johannes	TURBOMOLE; 7.7.1	Single point	U-DFT	def2-TZVP	-245.0179761064; Eh
4-Mar-2026	/plan2/dft/wb97 wb97	Charapale, Omkar	Gaussian; 16; ES64L-G16RevA.03	Geometry optimization Minimum	RwB97XD	CBSB3* 6-311G(D,P)*	-232.218814008; Eh
6-Mar-2026	aldol_neutral_initial_TS35_0	Matsutani, Satoshi	GRRM; 23	Saddle	wB97XD	def2svpp	-739.263443915670; Eh	-	-
6-Mar-2026	aldol_neutral_initial_TS36_0	Matsutani, Satoshi	GRRM; 23	Saddle	wB97XD	def2svpp	-739.263317132067; Eh	-	-

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