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Collection hits:

Collection Name
Triflate_OA

Item hits:

Preview	Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy	Solv.	Vibr.	Orb.
	20-Feb-2026	/Stoichiometric_Li ITSLi	Le Roch, Mikaël; Tortajada Navarro, Andreu	Orca; 6.1.1; RELEASE	Single point	DFT	def2-TZVP	-1327.84882209752368; Eh
	5-May-2026	/{Mo16Se16(Isop)2}/Mechanism/O+Se sites Transition state	Bandeira, Nuno; Miras, Haralampos	Orca; 6.1.x; STABLE	Geometry optimization TS	DFT	def2-SV(P); def2/J; CPCM(water); def2-TZVP	-43298.90492396437185; Eh
	5-May-2026	/{Mo16Se16(Isop)2}/Mechanism/O+Se sites Reactant	Bandeira, Nuno; Miras, Haralampos	Orca; 6.1.x; STABLE	Geometry optimization Minimum	DFT	def2-SV(P); def2/J; CPCM(water); def2-TZVP	-43298.90624285603553; Eh
	5-May-2026	/{Mo16Se16(Isop)2}/Mechanism/O+Se sites Products	Bandeira, Nuno; Miras, Haralampos	Orca; 6.1.x; STABLE	Geometry optimization Minimum	DFT	def2-SV(P); def2/J; CPCM(water); def2-TZVP	-43298.90558394831169; Eh
	12-May-2026	/COD COD_sp	Ronson, Thomas; Rice, Scott; Nelson, David; Greaves, Megan; McVeigh, Nicholas; Munday, Rachel; Sproules, Stephen	Orca; 6.1.0; RELEASE	Single point	DFT	ma-def2-qzvp	-312.01478589913171; Eh
	12-May-2026	/COD COD_opt	Ronson, Thomas; Rice, Scott; Nelson, David; Greaves, Megan; McVeigh, Nicholas; Munday, Rachel; Sproules, Stephen	Orca; 6.0.1; RELEASE	Geometry optimization Minimum	DFT	-	-311.93421670491659; Eh
	12-May-2026	/5c_TS/2-PyOTf Nidppf_5c_2PyOTf_A1_sp	Ronson, Thomas; Rice, Scott; Nelson, David; Greaves, Megan; McVeigh, Nicholas; Munday, Rachel; Sproules, Stephen	Orca; 6.1.0; RELEASE	Single point	DFT	ma-def2-qzvp	-5976.70048042281269; Eh
	12-May-2026	/5c_TS/2-PyOTf Nidppf_5c_2PyOTf_A6_sp	Ronson, Thomas; Rice, Scott; Nelson, David; Greaves, Megan; McVeigh, Nicholas; Munday, Rachel; Sproules, Stephen	Orca; 6.1.0; RELEASE	Single point	DFT	ma-def2-qzvp	-5976.68796453636605; Eh
	12-May-2026	/5c_TS/2-PyOTf Nidppf_5c_2PyOTf_B1_sp	Ronson, Thomas; Rice, Scott; Nelson, David; Greaves, Megan; McVeigh, Nicholas; Munday, Rachel; Sproules, Stephen	Orca; 6.1.0; RELEASE	Single point	DFT	ma-def2-qzvp	-5976.70025337849074; Eh

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