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Preview	Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy	Solv.	Vibr.	Orb.
	9-Jun-2026	/low-field_CCS Carboxin_C3	Haack, Alexander; Ieritano, Christian	Orca; 6.0.1; RELEASE	Geometry optimization Minimum	DFT	def2-TZVPP; def2/J	-1068.91969814143795; Eh
	9-Jun-2026	/low-field_CCS Carboxin_C1	Haack, Alexander; Ieritano, Christian	Orca; 6.0.1; RELEASE	Geometry optimization Minimum	DFT	def2-TZVPP; def2/J	-1068.93664769302040; Eh
	9-Jun-2026	/prot-deprot-site 4MBA_Deprot2	Haack, Alexander; Ieritano, Christian	Orca; 6.1.1; RELEASE	Geometry optimization	DFT	def2-TZVPP; def2/J	-818.51320024569679; Eh
	9-Jun-2026	/high-field_APCI Hexanone_protonate_dimer_C100	Haack, Alexander; Ieritano, Christian	Orca; 6.0.1; RELEASE	Geometry optimization Minimum	DFT	def2-TZVPP; def2/J	-622.63974404989062; Eh
	9-Jun-2026	/high-field_APCI Hexanone_protonate_dimer_C1	Haack, Alexander; Ieritano, Christian	Orca; 6.0.1; RELEASE	Geometry optimization Minimum	DFT	def2-TZVPP; def2/J	-622.63975300481582; Eh
	9-Jun-2026	/high-field_APCI Hexanone_protonate_C21	Haack, Alexander; Ieritano, Christian	Orca; 6.0.1; RELEASE	Geometry optimization Minimum	DFT	def2-TZVPP; def2/J	-311.46344695361012; Eh
	9-Jun-2026	/high-field_APCI Hexanone_protonate_C17	Haack, Alexander; Ieritano, Christian	Orca; 6.0.1; RELEASE	Geometry optimization Minimum	DFT	def2-TZVPP; def2/J	-311.46325910173312; Eh
	9-Jun-2026	/high-field_APCI Hexanone_protonate_C19	Haack, Alexander; Ieritano, Christian	Orca; 6.0.1; RELEASE	Geometry optimization Minimum	DFT	def2-TZVPP; def2/J	-311.46205740402803; Eh
	9-Jun-2026	/high-field_APCI Hexanone_protonate_C11	Haack, Alexander; Ieritano, Christian	Orca; 6.0.1; RELEASE	Geometry optimization Minimum	DFT	def2-TZVPP; def2/J	-311.46659668049006; Eh
	9-Jun-2026	/high-field_APCI Hexanone_protonate_C22	Haack, Alexander; Ieritano, Christian	Orca; 6.0.1; RELEASE	Geometry optimization Minimum	DFT	def2-TZVPP; def2/J	-311.46019910482073; Eh

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