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Item hits:

Preview	Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy	Solv.	Vibr.	Orb.
	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	PARACHLOROPHENOL_2	Ieritano, Christian; Haack, Alexander	Orca; 5.0.2; RELEASE	Geometry optimization Minimum	-	def2-TZVPP	-767.39891042; Eh
	31-Mar-2023	PARACHLOROPHENOL_1	Ieritano, Christian; Haack, Alexander	Orca; 5.0.2; RELEASE	Geometry optimization Minimum	-	def2-TZVPP	-767.39701487; 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	PERGOLIDE_2	Ieritano, Christian; Haack, Alexander	Orca; 5.0.2; RELEASE	Geometry optimization Minimum	-	def2-TZVPP	-1247.80731068; Eh
	31-Mar-2023	PERGOLIDE_1	Ieritano, Christian; Haack, Alexander	Orca; 5.0.2; RELEASE	Geometry optimization Minimum	-	def2-TZVPP	-1247.80760183; Eh
	31-Mar-2023	Phosphocholine	Ieritano, Christian; Haack, Alexander	Orca; 5.0.2; RELEASE	Geometry optimization Minimum	-	def2-TZVPP	-896.54444463; Eh
	31-Mar-2023	PERGOLIDE_3	Ieritano, Christian; Haack, Alexander	Orca; 5.0.2; RELEASE	Geometry optimization Minimum	-	def2-TZVPP	-1247.86182648; Eh
	31-Mar-2023	PERGOLIDE_4	Ieritano, Christian; Haack, Alexander	Orca; 5.0.2; RELEASE	Geometry optimization Minimum	-	def2-TZVPP	-1247.81187950; Eh

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