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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	Prednisolone_Phos_2	Ieritano, Christian; Haack, Alexander	Orca; 5.0.2; RELEASE	Geometry optimization Minimum	-	def2-TZVPP	-1761.51511906; Eh
	31-Mar-2023	PREDNISOLONE_PHOS_3	Ieritano, Christian; Haack, Alexander	Orca; 5.0.2; RELEASE	Geometry optimization Minimum	-	def2-TZVPP	-1761.51518208; Eh
	31-Mar-2023	PROMAZINE_1	Ieritano, Christian; Haack, Alexander	Orca; 5.0.2; RELEASE	Geometry optimization Minimum	-	def2-TZVPP	-1167.94170456; Eh
	31-Mar-2023	PROMAZINE_3	Ieritano, Christian; Haack, Alexander	Orca; 5.0.2; RELEASE	Geometry optimization Minimum	-	def2-TZVPP	-1168.00149048; Eh
	31-Mar-2023	PROMAZINE_2	Ieritano, Christian; Haack, Alexander	Orca; 5.0.2; RELEASE	Geometry optimization Minimum	-	def2-TZVPP	-1167.97397867; Eh
	31-Mar-2023	PROQUINAZID_3	Ieritano, Christian; Haack, Alexander	Orca; 5.0.2; RELEASE	Geometry optimization Minimum	-	def2-TZVPP	-1101.93958483; Eh
	31-Mar-2023	PROQUINAZID_4	Ieritano, Christian; Haack, Alexander	Orca; 5.0.2; RELEASE	Geometry optimization Minimum	-	def2-TZVPP	-1101.87299527; Eh
	31-Mar-2023	PYRIMETHAMINE_2	Ieritano, Christian; Haack, Alexander	Orca; 5.0.2; RELEASE	Geometry optimization Minimum	-	def2-TZVPP	-1144.78286518; Eh
	31-Mar-2023	PYRIMETHAMINE_1	Ieritano, Christian; Haack, Alexander	Orca; 5.0.2; RELEASE	Geometry optimization Minimum	-	def2-TZVPP	-1144.82216367; Eh
	31-Mar-2023	PROTHIONAMIDE_2	Ieritano, Christian; Haack, Alexander	Orca; 5.0.2; RELEASE	Geometry optimization Minimum	-	def2-TZVPP	-858.28485895; Eh

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