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Collection hits:

Collection Name
Mo_xSe_y clusters

Item hits:

Preview	Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy	Solv.	Vibr.	Orb.
	12-May-2026	/5c_TS/PhOTf Nidppf_5c_PhOTf_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	-5960.63266510903577; Eh
	12-May-2026	/5c_TS/2-PyOTf Nidppf_5c_2PyOTf_A1_opt	Ronson, Thomas; Rice, Scott; Nelson, David; Greaves, Megan; McVeigh, Nicholas; Munday, Rachel; Sproules, Stephen	Orca; 6.0.1; RELEASE	Geometry optimization TS	DFT	-	-5976.03893692248494; Eh
	12-May-2026	/5c_TS/2-PyOTf Nidppf_5c_2PyOTf_A6_opt	Ronson, Thomas; Rice, Scott; Nelson, David; Greaves, Megan; McVeigh, Nicholas; Munday, Rachel; Sproules, Stephen	Orca; 6.0.1; RELEASE	Geometry optimization TS	DFT	-	-5976.02923735068725; Eh
	5-May-2026	/{Mo16Se16(Isop)2}/Mechanism/O+O sites Reactant	Bandeira, Nuno; Miras, Haralampos	Orca; 6.1.x; STABLE	Geometry optimization Minimum	DFT	def2-SV(P); def2/J; CPCM(water); def2-TZVP	-43298.89233807792334; Eh
	5-May-2026	/{Mo16Se16(Isop)2}/Mechanism/O+O sites Transition state	Bandeira, Nuno; Miras, Haralampos	Orca; 6.1.0; RELEASE	Single point	DFT	def2-SV(P); def2/J; CPCM(water); def2-TZVP	-43298.87705124768399; Eh
	5-May-2026	/{Mo16Se16(Isop)2}/Mechanism/O+O sites Products	Bandeira, Nuno; Miras, Haralampos	Orca; 6.1.x; STABLE	Geometry optimization	DFT	def2-SV(P); def2/J; CPCM(water); def2-TZVP	-43298.88417893904989; Eh
	5-May-2026	/{Mo8Se8Ox}/Mechanism Transition state	Bandeira, Nuno; Miras, Haralampos	Orca; 6.1.0; RELEASE	Geometry optimization TS	DFT	def2-SV(P); def2/J; CPCM(water); def2-TZVP	-21342.65011558318656; Eh
	5-May-2026	/{Mo8Se8Ox}/Mechanism Reactant	Bandeira, Nuno; Miras, Haralampos	Orca; 6.1.0; RELEASE	Geometry optimization Minimum	DFT	def2-SV(P); def2/J; CPCM(water); def2-TZVP	-21342.73544910193596; Eh
	5-May-2026	/{Mo8Se8Ox}/Mechanism Product	Bandeira, Nuno; Miras, Haralampos	Orca; 6.1.0; RELEASE	Geometry optimization	DFT	def2-SV(P); def2/J; CPCM(water); def2-TZVP	-21342.73617248710434; Eh

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