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Browsing by Author Le Roch, Mikaël

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Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy
20-Feb-2026	/Catalytic_turnover/Deprotonation_at_C3/Gas phase A-neoallocimene	Le Roch, Mikaël; Tortajada Navarro, Andreu	Orca; 6.1.1; RELEASE	Geometry optimization Minimum	DFT	def2-TZVP	-1309.40626189542218; Eh
20-Feb-2026	/Catalytic_turnover/Deprotonation_at_C3/Gas phase A-TMP(H)	Le Roch, Mikaël; Tortajada Navarro, Andreu	Orca; 6.1.1; RELEASE	Geometry optimization Minimum	DFT	def2-TZVP	-1327.92311701243648; Eh
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 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	/Catalytic_turnover/Deprotonation_at_C3/Gas phase B-neoallocimene	Le Roch, Mikaël; Tortajada Navarro, Andreu	Orca; 6.1.1; RELEASE	Geometry optimization Minimum	DFT	def2-TZVP	-1309.37499509250665; 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/Solvation A-neoallocimene-CPCM	Le Roch, Mikaël; Tortajada Navarro, Andreu	Orca; 6.1.1; RELEASE	Geometry optimization Minimum	DFT	def2-TZVP; CPCM	-1309.40612182720292; Eh
20-Feb-2026	/Catalytic_turnover/Deprotonation_at_C3/Solvation A-neoallocimene-SMD	Le Roch, Mikaël; Tortajada Navarro, Andreu	Orca; 6.1.0; RELEASE	Geometry optimization Minimum	DFT	def2-TZVP	-1309.44536401445544; Eh
20-Feb-2026	/Catalytic_turnover/Deprotonation_at_C3/Solvation ATS-neoallocimene-CPCM	Le Roch, Mikaël; Tortajada Navarro, Andreu	Orca; 6.1.0; RELEASE	Geometry optimization TS	DFT	def2-TZVP; CPCM	-1309.36808536087574; Eh
20-Feb-2026	/Catalytic_turnover/Deprotonation_at_C3/Solvation ATS-neoallocimene-SMD	Le Roch, Mikaël; Tortajada Navarro, Andreu	Orca; 6.1.0; RELEASE	Geometry optimization TS	DFT	def2-TZVP	-1309.38899269298236; Eh
20-Feb-2026	/Catalytic_turnover/Deprotonation_at_C3/Solvation B-neoallocimene-CPCM	Le Roch, Mikaël; Tortajada Navarro, Andreu	Orca; 6.1.1; RELEASE	Geometry optimization Minimum	DFT	def2-TZVP; CPCM	-1309.40412443865989; Eh
20-Feb-2026	/Catalytic_turnover/Deprotonation_at_C3/Solvation B-neoallocimene-SMD	Le Roch, Mikaël; Tortajada Navarro, Andreu	Orca; 6.1.0; RELEASE	Geometry optimization Minimum	DFT	def2-TZVP	-1309.42754074764753; Eh
20-Feb-2026	/Catalytic_turnover/Deprotonation_at_C5 C-neoallocimene	Le Roch, Mikaël; Tortajada Navarro, Andreu	Orca; 6.1.0; RELEASE	Geometry optimization Minimum	DFT	def2-tzVP	-1309.37574399922755; Eh
20-Feb-2026	/Catalytic_turnover/Deprotonation_at_C5 CTS-neoallocimene	Le Roch, Mikaël; Tortajada Navarro, Andreu	Orca; 6.1.0; RELEASE	Geometry optimization TS	DFT	def2-tzvp	-1309.33400347914016; Eh
20-Feb-2026	/Catalytic_turnover/Deprotonation_at_C5 D-neoallocimene	Le Roch, Mikaël; Tortajada Navarro, Andreu	Orca; 6.1.0; RELEASE	Geometry optimization Minimum	DFT	def2-tzVP	-1309.39245344385768; Eh
20-Feb-2026	/Catalytic_turnover/Deprotonation_at_C7 E-neoallocimene	Le Roch, Mikaël; Tortajada Navarro, Andreu	Orca; 6.1.0; RELEASE	Geometry optimization Minimum	DFT	def2-TZVP	-1309.39034515405638; Eh
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 ETS-neoallocimene	Le Roch, Mikaël; Tortajada Navarro, Andreu	Orca; 6.1.0; RELEASE	Geometry optimization TS	DFT	def2-TZVP	-1309.35194540414523; 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	/Catalytic_turnover/Deprotonation_at_C7 F-neoallocimene	Le Roch, Mikaël; Tortajada Navarro, Andreu	Orca; 6.1.1; RELEASE	Geometry optimization Minimum	DFT	def2-TZVP	-1309.38161092207133; Eh

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