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Item hits:

Preview	Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy	Solv.	Vibr.	Orb.
	24-Jul-2023	Me3Si+_gas_opt	Mulks, Florian	Orca; 5.0.3; RELEASE	Geometry optimization	DFT	-	-408.35673937; Eh
	24-Jul-2023	4_F-_at_phos_mecn_opt	Mulks, Florian	Orca; 5.0.3; RELEASE	Geometry optimization	DFT	-	-1467.40049944; Eh
	24-Jul-2023	4_F-_at_phos_gas_opt	Mulks, Florian	Orca; 5.0.3; RELEASE	Geometry optimization	DFT	-	-1467.32651962; Eh
	24-Jul-2023	DBU_mecn_opt	Mulks, Florian	Orca; 5.0.3; RELEASE	Geometry optimization	DFT	-	-461.12935554; Eh
	24-Jul-2023	4_gas_opt	Mulks, Florian	Orca; 5.0.3; RELEASE	Geometry optimization	DFT	-	-1367.37273609; Eh
	24-Jul-2023	Me3SiH_mecn_opt	Mulks, Florian	Orca; 5.0.3; RELEASE	Geometry optimization	DFT	-	-409.24848482; Eh
	24-Jul-2023	PBu3H+_mecn_opt	Mulks, Florian	Orca; 5.0.3; RELEASE	Geometry optimization	DFT	-	-813.98120439; Eh
	24-Jul-2023	4_deprot_Bu_alpha_mecn_opt	Mulks, Florian	Orca; 5.0.3; RELEASE	Geometry optimization	DFT	-	-1367.07473043; Eh
	24-Jul-2023	4_Bu_beta_elim_mecn_opt	Mulks, Florian	Orca; 5.0.3; RELEASE	Geometry optimization	DFT	-	-1210.20509861; Eh
	24-Jul-2023	4_DHP-pos4_ylidene_mecn_opt	Mulks, Florian	Orca; 5.0.3; RELEASE	Geometry optimization	DFT	-	-553.49478677; Eh

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