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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 Clothiandin_C2	Haack, Alexander; Ieritano, Christian	Orca; 6.0.1; RELEASE	Geometry optimization Minimum	DFT	def2-TZVPP; def2/J	-1516.38797712995620; Eh
	9-Jun-2026	/low-field_CCS Clothiandin_C1	Haack, Alexander; Ieritano, Christian	Orca; 6.0.1; RELEASE	Geometry optimization Minimum	DFT	def2-TZVPP; def2/J	-1516.38836418444316; Eh
	9-Jun-2026	/low-field_CCS Diazinon_C1	Haack, Alexander; Ieritano, Christian	Orca; 6.0.1; RELEASE	Geometry optimization	DFT	def2-TZVPP; def2/J	-1545.25465690729720; Eh
	9-Jun-2026	/high-field_ESIneg Indole3butyricAcid_C15	Haack, Alexander; Ieritano, Christian	Orca; 6.0.1; RELEASE	Geometry optimization Minimum	DFT	def2-TZVPP; def2/J	-669.83276294662983; Eh
	9-Jun-2026	/high-field_ESIneg Indole3butyricAcid_C11	Haack, Alexander; Ieritano, Christian	Orca; 6.0.1; RELEASE	Geometry optimization Minimum	DFT	def2-TZVPP; def2/J	-669.83022217789312; Eh
	9-Jun-2026	/high-field_ESIneg Indole3butyricAcid_C19	Haack, Alexander; Ieritano, Christian	Orca; 6.0.1; RELEASE	Geometry optimization Minimum	DFT	def2-TZVPP; def2/J	-669.82916438653513; Eh
	9-Jun-2026	/high-field_ESIneg Indole3butyricAcid_C1	Haack, Alexander; Ieritano, Christian	Orca; 6.0.1; RELEASE	Geometry optimization Minimum	DFT	def2-TZVPP; def2/J	-669.83923471156618; Eh
	9-Jun-2026	/high-field_ESIneg Hypotaurine_C10	Haack, Alexander; Ieritano, Christian	Orca; 6.0.1; RELEASE	Geometry optimization Minimum	DFT	def2-TZVPP; def2/J	-683.28918912826600; Eh
	9-Jun-2026	/high-field_ESIneg Hypotaurine_C3	Haack, Alexander; Ieritano, Christian	Orca; 6.0.1; RELEASE	Geometry optimization Minimum	DFT	def2-TZVPP; def2/J	-683.29582686250990; Eh
	9-Jun-2026	/high-field_ESIneg Furosemide_C2	Haack, Alexander; Ieritano, Christian	Orca; 6.0.1; RELEASE	Geometry optimization	DFT	def2-TZVPP; def2/J	-1807.49421778160786; Eh

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