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Preview	Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy	Solv.	Vibr.	Orb.
	9-Jun-2026	/high-field_APCI Pentanone_protonate_C3	Haack, Alexander; Ieritano, Christian	Orca; 6.0.1; RELEASE	Geometry optimization Minimum	DFT	def2-TZVPP; def2/J	-272.14548723667752; Eh
	9-Jun-2026	/high-field_APCI Pentanone_protonate_C8	Haack, Alexander; Ieritano, Christian	Orca; 6.0.1; RELEASE	Geometry optimization Minimum	DFT	def2-TZVPP; def2/J	-272.14481533268400; Eh
	9-Jun-2026	/high-field_APCI Pentanone_protonate_C1	Haack, Alexander; Ieritano, Christian	Orca; 6.0.1; RELEASE	Geometry optimization Minimum	DFT	def2-TZVPP; def2/J	-272.14681599182398; Eh
	9-Jun-2026	/high-field_APCI Pentanone_protonate_C6	Haack, Alexander; Ieritano, Christian	Orca; 6.0.1; RELEASE	Geometry optimization Minimum	DFT	def2-TZVPP; def2/J	-272.14576351956970; Eh
	9-Jun-2026	/prot-deprot-site 4ABA_Prot1	Haack, Alexander; Ieritano, Christian	Orca; 6.1.1; RELEASE	Geometry optimization Minimum	DFT	def2-TZVPP; def2/J	-476.58847252481092; Eh
	9-Jun-2026	/high-field_APCI Hexanone_protonate_dimer_C166	Haack, Alexander; Ieritano, Christian	Orca; 6.0.1; RELEASE	Geometry optimization Minimum	DFT	def2-TZVPP; def2/J	-622.63944550946076; Eh
	9-Jun-2026	/high-field_APCI Hexanone_protonate_dimer_C108	Haack, Alexander; Ieritano, Christian	Orca; 6.0.1; RELEASE	Geometry optimization Minimum	DFT	def2-TZVPP; def2/J	-622.63977558607007; Eh
	9-Jun-2026	/high-field_APCI Hexanone_protonate_dimer_C129	Haack, Alexander; Ieritano, Christian	Orca; 6.0.1; RELEASE	Geometry optimization Minimum	DFT	def2-TZVPP; def2/J	-622.63854312860758; Eh
	9-Jun-2026	/high-field_APCI Hexanone_protonate_dimer_C157	Haack, Alexander; Ieritano, Christian	Orca; 6.0.1; RELEASE	Geometry optimization Minimum	DFT	def2-TZVPP; def2/J	-622.64016806981942; Eh
	9-Jun-2026	/high-field_APCI Hexanone_protonate_dimer_C279	Haack, Alexander; Ieritano, Christian	Orca; 6.0.1; RELEASE	Geometry optimization Minimum	DFT	def2-TZVPP; def2/J	-622.63984939103557; Eh

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