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Item hits:

Preview	Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy	Solv.	Vibr.	Orb.
	5-May-2021	/Benzylpyridinium/DFT pOiPr_BP_3	Ieritano, Christian	Orca; 4.2.1; RELEASE	Geometry optimization Minimum	-	def2-TZVPP	-712.23220983; Eh
	16-Jun-2023	/GSH GSH-H_tt_102_OptFreq	Haack, Alexander	Orca; 5.0.2; RELEASE	Geometry optimization Minimum	-	def2-TZVPP	-1406.24196475; Eh
	16-Jun-2023	/GSH GSH-H_tt_101_OptFreq	Haack, Alexander	Orca; 5.0.2; RELEASE	Geometry optimization Minimum	-	def2-TZVPP	-1406.26276074; Eh
	5-May-2021	/Benzylpyridinium/DFT pOEt_BP_1	Ieritano, Christian	Orca; 4.2.1; RELEASE	Geometry optimization Minimum	-	def2-TZVPP	-672.91782341; Eh
	16-Jun-2023	/GSH GSH-H_tt_098_OptFreq	Haack, Alexander	Orca; 5.0.2; RELEASE	Geometry optimization Minimum	-	def2-TZVPP	-1406.26203115; Eh
	16-Jun-2023	/GSH GSH-H_tt_092_OptFreq	Haack, Alexander	Orca; 5.0.2; RELEASE	Geometry optimization Minimum	-	def2-TZVPP	-1406.22655800; Eh
	16-Jun-2023	/GSH GSH-H_tt_089_OptFreq	Haack, Alexander	Orca; 5.0.2; RELEASE	Geometry optimization Minimum	-	def2-TZVPP	-1406.21941152; Eh
	5-May-2021	/BenzylAlcohol_Alkene_Complex/DFT Benzylium_OH_Isopropylene_4	Ieritano, Christian	Orca; 4.2.1; RELEASE	Geometry optimization Minimum	-	def2-TZVPP	-463.85168624; Eh
	16-Jun-2023	/GSH GSH-H_tt_085_OptFreq	Haack, Alexander	Orca; 5.0.2; RELEASE	Geometry optimization Minimum	-	def2-TZVPP	-1406.24118524; Eh
	5-May-2021	/Alcohols Benzyl_Alcohol_DFT	Ieritano, Christian	Orca; 4.2.1; RELEASE	Geometry optimization Minimum	-	def2-TZVPP	-345.92025710; Eh

Results 171-180 of 3928 (Search time: 0.002 seconds).