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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 Hexanone_protonate_dimer_C413	Haack, Alexander; Ieritano, Christian	Orca; 6.0.1; RELEASE	Geometry optimization Minimum	DFT	def2-TZVPP; def2/J	-622.64123266649858; Eh
	9-Jun-2026	/high-field_APCI Hexanone_protonate_dimer_C269	Haack, Alexander; Ieritano, Christian	Orca; 6.0.1; RELEASE	Geometry optimization Minimum	DFT	def2-TZVPP; def2/J	-622.64129636196230; Eh
	9-Jun-2026	/high-field_APCI Hexanone_protonate_dimer_C104	Haack, Alexander; Ieritano, Christian	Orca; 6.0.1; RELEASE	Geometry optimization Minimum	DFT	def2-TZVPP; def2/J	-622.64125297131193; Eh
	9-Jun-2026	/high-field_APCI Hexanone_protonate_dimer_C475	Haack, Alexander; Ieritano, Christian	Orca; 6.0.1; RELEASE	Geometry optimization Minimum	DFT	def2-TZVPP; def2/J	-622.64106544055301; Eh
	9-Jun-2026	/low-field_CCS Diafenoconazole_C12	Haack, Alexander; Ieritano, Christian	Orca; 6.0.1; RELEASE	Geometry optimization Minimum	DFT	def2-TZVPP; def2/J	-2045.04056740714736; Eh
	9-Jun-2026	/low-field_CCS Diafenoconazole_C11	Haack, Alexander; Ieritano, Christian	Orca; 6.0.1; RELEASE	Geometry optimization Minimum	DFT	def2-TZVPP; def2/J	-2045.04386889723742; Eh
	9-Jun-2026	/low-field_CCS Diafenoconazole_C35	Haack, Alexander; Ieritano, Christian	Orca; 6.0.1; RELEASE	Geometry optimization Minimum	DFT	def2-TZVPP; def2/J	-2045.04772960452215; Eh
	9-Jun-2026	/low-field_CCS Diafenoconazole_C38	Haack, Alexander; Ieritano, Christian	Orca; 6.0.1; RELEASE	Geometry optimization Minimum	DFT	def2-TZVPP; def2/J	-2045.04135031688270; Eh
	9-Jun-2026	/low-field_CCS Diafenoconazole_C16	Haack, Alexander; Ieritano, Christian	Orca; 6.0.1; RELEASE	Geometry optimization Minimum	DFT	def2-TZVPP; def2/J	-2045.04468035804166; Eh
	9-Jun-2026	/low-field_CCS Diafenoconazole_C1	Haack, Alexander; Ieritano, Christian	Orca; 6.0.1; RELEASE	Geometry optimization Minimum	DFT	def2-TZVPP; def2/J	-2045.04258108445219; Eh

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