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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_C3/Gas phase ATS-neoallocimene	Le Roch, Mikaël; Tortajada Navarro, Andreu	Orca; 6.1.0; RELEASE	Geometry optimization TS	DFT	def2-TZVP	-1309.35058381918611; Eh
	20-Feb-2026	/Catalytic_turnover/Deprotonation_at_C3/Gas phase B-TMP(H)	Le Roch, Mikaël; Tortajada Navarro, Andreu	Orca; 6.1.1; RELEASE	Geometry optimization Minimum	DFT	def2-TZVP	-1327.84758267961320; Eh
	20-Feb-2026	/Catalytic_turnover/Deprotonation_at_C3/Gas phase ATS-TMP(H)	Le Roch, Mikaël; Tortajada Navarro, Andreu	Orca; 6.1.1; RELEASE	Geometry optimization TS	DFT	def2-TZVP	-1327.83970875287832; Eh
	20-Feb-2026	/Stoichiometric_Na IIIbNa	Le Roch, Mikaël; Tortajada Navarro, Andreu	Orca; 6.1.0; RELEASE	Geometry optimization Minimum	DFT	def2-TZVP	-1073.43170207250500; Eh
	20-Feb-2026	/Stoichiometric_Na IIINa	Le Roch, Mikaël; Tortajada Navarro, Andreu	Orca; 6.0.1; RELEASE	Geometry optimization Minimum	DFT	DEF2-TZVP	-1073.43562758893586; Eh
	20-Feb-2026	/Stoichiometric_Na IINa	Le Roch, Mikaël; Tortajada Navarro, Andreu	Orca; 6.1.0; RELEASE	Geometry optimization Minimum	DFT	def2-TZVP	-1482.65131795899970; Eh
	20-Feb-2026	/Stoichiometric_Na IIITSNa	Le Roch, Mikaël; Tortajada Navarro, Andreu	Orca; 6.1.0; RELEASE	Geometry optimization TS	DFT	def2-TZVP	-1073.42614142355183; Eh
	20-Feb-2026	/Stoichiometric_Na II	Le Roch, Mikaël; Tortajada Navarro, Andreu	Orca; 6.1.0; RELEASE	Geometry optimization Minimum	DFT	def2-TZVP	-1073.46863196770505; Eh
	23-Feb-2026	MnII-L1_dmso_2 complex opt freq	Zlatar, Matija	Orca; 6.1.1; RELEASE	Geometry optimization Minimum	DFT	def2-tzvp(-f)	-3506.22513467552062; Eh
	28-Feb-2026	C_39_P_1_39_F_1_P_1_39_F_1_sp_orca	Mulks, Florian; Barrera, Yoshio	Orca; 5.0.4; RELEASE	Single point	DFT	def2-QZVPP; def2-QZVPP/C; def2/J	-1135.43983891; Eh

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