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Preview	Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy	Solv.	Vibr.	Orb.
	31-Mar-2023	OXICONAZOLE_Z_5	Ieritano, Christian; Haack, Alexander	Orca; 5.0.2; RELEASE	Geometry optimization Minimum	-	def2-TZVPP	-2774.41379895; Eh
	31-Mar-2023	OXICONAZOLE_Z_6	Ieritano, Christian; Haack, Alexander	Orca; 5.0.2; RELEASE	Geometry optimization Minimum	-	def2-TZVPP	-2774.41619048; Eh
	31-Mar-2023	OXICONAZOLE_Z_4	Ieritano, Christian; Haack, Alexander	Orca; 5.0.2; RELEASE	Geometry optimization Minimum	-	def2-TZVPP	-2774.45370576; Eh
	31-Mar-2023	PANTOPRAZOLE_5	Ieritano, Christian; Haack, Alexander	Orca; 5.0.2; RELEASE	Geometry optimization Minimum	-	def2-TZVPP	-1682.26091122; Eh
	31-Mar-2023	PANTOPRAZOLE_4	Ieritano, Christian; Haack, Alexander	Orca; 5.0.2; RELEASE	Geometry optimization Minimum	-	def2-TZVPP	-1682.26088307; Eh
	31-Mar-2023	PANTOPRAZOLE	Ieritano, Christian; Haack, Alexander	Orca; 5.0.2; RELEASE	Geometry optimization Minimum	-	def2-TZVPP	-1682.25804830; Eh
	31-Mar-2023	PENFLURIDOL_4	Ieritano, Christian; Haack, Alexander	Orca; 5.0.2; RELEASE	Geometry optimization Minimum	-	def2-TZVPP	-2173.23487310; Eh
	31-Mar-2023	PENFLURIDOL_3	Ieritano, Christian; Haack, Alexander	Orca; 5.0.2; RELEASE	Geometry optimization Minimum	-	def2-TZVPP	-2173.22812717; Eh
	31-Mar-2023	PENFLURIDOL_2	Ieritano, Christian; Haack, Alexander	Orca; 5.0.2; RELEASE	Geometry optimization Minimum	-	def2-TZVPP	-2173.22944711; Eh
	31-Mar-2023	PERGOLIDE_1	Ieritano, Christian; Haack, Alexander	Orca; 5.0.2; RELEASE	Geometry optimization Minimum	-	def2-TZVPP	-1247.80760183; Eh

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