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Preview	Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy	Solv.	Vibr.	Orb.
	20-Feb-2026	/Catalytic_turnover/Deprotonation_at_C7 E-TMP(H)	Le Roch, Mikaël; Tortajada Navarro, Andreu	Orca; 6.0.1; RELEASE	Geometry optimization Minimum	DFT	def2-TZVP	-1327.89649065621961; Eh
	20-Feb-2026	/Catalytic_turnover/Deprotonation_at_C7 F-TMP(H)	Le Roch, Mikaël; Tortajada Navarro, Andreu	Orca; 6.0.1; RELEASE	Geometry optimization Minimum	DFT	def2-TZVP	-1327.92301509894196; Eh
	20-Feb-2026	/Catalytic_turnover/Deprotonation_at_C7 ETS-TMP(H)	Le Roch, Mikaël; Tortajada Navarro, Andreu	Orca; 6.0.1; RELEASE	Geometry optimization TS	DFT	def2-TZVP	-1327.85957808056719; Eh
	20-Feb-2026	/Starting_material Neoallocimene	Le Roch, Mikaël; Tortajada Navarro, Andreu	Orca; 6.1.0; RELEASE	Geometry optimization Minimum	DFT	def2-TZVP	-390.68418964051483; Eh
	23-Feb-2026	MnII-L2_dmso_3 complex opt freq	Zlatar, Matija	Orca; 6.1.1; RELEASE	Geometry optimization Minimum	DFT	def2-tzvp(-f)	-6312.30827674543616; Eh
	27-Feb-2026	Int1	Kiriakidi, Sofia	Orca; 6.0.1; RELEASE	Single point Minimum	DFT	CPCM(acetonitrile)	-5375.60275266483950; Eh
	27-Feb-2026	2a	Kiriakidi, Sofia	Orca; 6.0.1; RELEASE	Geometry optimization	DFT	CPCM(acetonitrile)	-4760.87993746513166; Eh
	28-Feb-2026	C_10_P_1_10_F_P_1_10_F_sp_orca	Mulks, Florian; Barrera, Yoshio	Orca; 5.0.4; RELEASE	Single point	DFT	def2-QZVPP; def2-QZVPP/C; def2/J	-568.03939298; Eh
	28-Feb-2026	C_10_P_1_10_O_P_1_10_O_sp_orca	Mulks, Florian; Barrera, Yoshio	Orca; 5.0.4; RELEASE	Single point	DFT	def2-QZVPP; def2-QZVPP/C; def2/J	-443.74048350; Eh
	28-Feb-2026	C_13_R_1_13_R_1_13_sp_orca	Mulks, Florian; Barrera, Yoshio	Orca; 5.0.4; RELEASE	Single point	DFT	def2-QZVPP; def2-QZVPP/C; def2/J	-187.99974341; Eh

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