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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	DBU_mecn_opt	Mulks, Florian	Orca; 5.0.3; RELEASE	Geometry optimization	DFT	-	-461.12935554; Eh
	24-Jul-2023	DBUH+_mecn_opt	Mulks, Florian	Orca; 5.0.3; RELEASE	Geometry optimization	DFT	-	-461.62180433; Eh
	24-Jul-2023	4_mecn_opt	Mulks, Florian	Orca; 5.0.3; RELEASE	Geometry optimization	DFT	-	-1367.59503661; Eh
	24-Jul-2023	butene_mecn_opt	Mulks, Florian	Orca; 5.0.3; RELEASE	Geometry optimization	DFT	-	-156.87939404; Eh
	24-Jul-2023	4_gas_opt	Mulks, Florian	Orca; 5.0.3; RELEASE	Geometry optimization	DFT	-	-1367.37273609; Eh
	24-Jul-2023	H-_mecn_opt	Mulks, Florian	Orca; 5.0.3; RELEASE	Single point	DFT	-	-0.62131075; Eh
	24-Jul-2023	F-_gas_opt	Mulks, Florian	Orca; 5.0.3; RELEASE	Single point	DFT	-	-99.58814107; Eh
	24-Jul-2023	H-_gas_opt	Mulks, Florian	Orca; 5.0.3; RELEASE	Single point	DFT	-	-0.44561699; Eh
	24-Jul-2023	DBUH+_mecn_hess	Mulks, Florian	Orca; 5.0.3; RELEASE	Single point Minimum	DFT	-	-461.62180516; Eh
	24-Jul-2023	DBU_mecn_hess	Mulks, Florian	Orca; 5.0.3; RELEASE	Single point Minimum	DFT	-	-461.12939917; Eh

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