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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	Linuron_0c	Ieritano, Christian; Haack, Alexander	Orca; 5.0.3; RELEASE	Geometry optimization Minimum	-	def2-TZVPP	-1529.72096544; Eh
	31-Mar-2023	Methamphetamine_0d	Ieritano, Christian; Haack, Alexander	Orca; 5.0.3; RELEASE	Geometry optimization Minimum	-	def2-TZVPP	-445.26320135; Eh
	31-Mar-2023	Methamphetamine_0e	Ieritano, Christian; Haack, Alexander	Orca; 5.0.3; RELEASE	Geometry optimization Minimum	-	def2-TZVPP	-445.25943693; Eh
	31-Mar-2023	IPAIAGAIGGLIRK	Ieritano, Christian; Haack, Alexander	Orca; 5.0.2; RELEASE	Single point	DFT	def2-TZVPP	-4547.64767801; Eh
	31-Mar-2023	Chloroxuron_0a	Ieritano, Christian; Haack, Alexander	Orca; 5.0.3; RELEASE	Geometry optimization Minimum	-	def2-TZVPP	-1301.23781825; Eh
	31-Mar-2023	Chloroxuron_0b	Ieritano, Christian; Haack, Alexander	Orca; 5.0.3; RELEASE	Geometry optimization Minimum	-	def2-TZVPP	-1301.24794440; Eh
	31-Mar-2023	Chloroxuron_0c	Ieritano, Christian; Haack, Alexander	Orca; 5.0.3; RELEASE	Geometry optimization Minimum	-	def2-TZVPP	-1301.23743124; Eh
	31-Mar-2023	Dimethoate_0c	Ieritano, Christian; Haack, Alexander	Orca; 5.0.3; RELEASE	Geometry optimization Minimum	-	def2-TZVPP	-1616.46921712; Eh
	31-Mar-2023	Dimethoate_0e	Ieritano, Christian; Haack, Alexander	Orca; 5.0.3; RELEASE	Geometry optimization Minimum	-	def2-TZVPP	-1616.45873055; Eh
	31-Mar-2023	Dimethoate_0d	Ieritano, Christian; Haack, Alexander	Orca; 5.0.3; RELEASE	Geometry optimization Minimum	-	def2-TZVPP	-1616.45602688; Eh

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