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Item hits:

Preview	Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy	Solv.	Vibr.	Orb.
	17-Nov-2021	/NicotinicAcid_Clusters/MeOH_Clusters NicotinicAcid_MeOH_1b	Haack, Alexander	Orca; 5.0.1; RELEASE	Geometry optimization	-	def2-TZVPP	-553.03333219; Eh
	17-Nov-2021	/NicotinicAcid_Clusters/MeOH_Clusters NicotinicAcid_MeOH_2a	Haack, Alexander	Orca; 5.0.1; RELEASE	Geometry optimization	-	def2-TZVPP	-668.80022896; Eh
	16-Jun-2023	/GSH GSH-H_tt_111_OptFreq	Haack, Alexander	Orca; 5.0.2; RELEASE	Geometry optimization Minimum	-	def2-TZVPP	-1406.24027416; Eh
	16-Jun-2023	/GSH GSH-H_tt_114_OptFreq	Haack, Alexander	Orca; 5.0.2; RELEASE	Geometry optimization Minimum	-	def2-TZVPP	-1406.24215681; Eh
	16-Jun-2023	/GSH GSH-H_tt_106_OptFreq	Haack, Alexander	Orca; 5.0.2; RELEASE	Geometry optimization	-	def2-TZVPP	-1406.24818853; Eh
	16-Jun-2023	/GSH GSH-H_tt_094_OptFreq	Haack, Alexander	Orca; 5.0.2; RELEASE	Geometry optimization Minimum	-	def2-TZVPP	-1406.23797996; Eh
	16-Jun-2023	/GSH GSH-H_tt_090_OptFreq	Haack, Alexander	Orca; 5.0.2; RELEASE	Geometry optimization Minimum	-	def2-TZVPP	-1406.25527851; Eh
	16-Jun-2023	/GSH GSH-H_tt_078_OptFreq	Haack, Alexander	Orca; 5.0.2; RELEASE	Geometry optimization Minimum	-	def2-TZVPP	-1406.22688324; Eh
	17-Nov-2021	/NicotinicAcid_Clusters/H2O_Clusters NicotinicAcid_H2O_2f	Haack, Alexander	Orca; 5.0.1; RELEASE	Geometry optimization Minimum	-	def2-TZVPP	-590.19678575; Eh
	17-Nov-2021	/NicotinicAcid_Clusters/H2O_Clusters NicotinicAcid_H2O_2c	Haack, Alexander	Orca; 5.0.1; RELEASE	Geometry optimization Minimum	-	def2-TZVPP	-590.20181724; Eh

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