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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/ACN_Clusters NicotinicAcid_ACN_1b	Haack, Alexander	Orca; 5.0.1; RELEASE	Geometry optimization	-	def2-TZVPP	-570.04715588; Eh
	17-Nov-2021	/NicotinicAcid_Clusters/MeOH_Clusters NicotinicAcid_MeOH_3o	Haack, Alexander	Orca; 5.0.1; RELEASE	Geometry optimization	-	def2-TZVPP	-784.55091084; Eh
	17-Nov-2021	/NicotinicAcid_Clusters/ACN_Clusters NicotinicAcid_ACN_3c	Haack, Alexander	Orca; 5.0.1; RELEASE	Geometry optimization	-	def2-TZVPP	-835.62571620; Eh
	17-Nov-2021	/NicotinicAcid_Clusters/ACN_Clusters NicotinicAcid_ACN_3d	Haack, Alexander	Orca; 5.0.1; RELEASE	Geometry optimization	-	def2-TZVPP	-835.60924422; Eh
	17-Nov-2021	/NicotinicAcid_Clusters/ACN_Clusters NicotinicAcid_ACN_2b	Haack, Alexander	Orca; 5.0.1; RELEASE	Geometry optimization	-	def2-TZVPP	-702.83425031; Eh
	5-May-2021	/Relaxed_PES_Scans/4-ethoxybenzylium 4-ethyoxybenzylium_-_Coarse_PES_Scan	Ieritano, Christian	Orca; 4.2.1; RELEASE	Geometry optimization	-	def2-TZVPP	-424.55228638; Eh
	5-May-2021	/Relaxed_PES_Scans/4-isopropoxybenzylium OiPr_Fine_PES_Scan	Ieritano, Christian	Orca; 4.2.1; RELEASE	Geometry optimization	-	def2-TZVPP	-463.78469827; Eh
	5-May-2021	/Relaxed_PES_Scans/4-tertbutoxybenzylium OtBu_Benzylium_Coarse_PES_Scan	Ieritano, Christian	Orca; 4.2.1; RELEASE	Geometry optimization	-	def2-TZVPP	-503.19198901; Eh
	5-May-2021	/BenzylAlcohol_Alkene_Complex/DFT Benzylium_OH_Ethylene_1	Ieritano, Christian	Orca; 4.2.1; RELEASE	Geometry optimization	-	def2-TZVPP	-424.52634638; Eh
	16-Jun-2023	/GSH GSH-H_tt_106_OptFreq	Haack, Alexander	Orca; 5.0.2; RELEASE	Geometry optimization	-	def2-TZVPP	-1406.24818853; Eh

Results 61-70 of 358 (Search time: 0.003 seconds).