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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	PBu3H+_mecn_hess	Mulks, Florian	Orca; 5.0.3; RELEASE	Single point Minimum	DFT	-	-813.98120699; 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_hess	Mulks, Florian	Orca; 5.0.3; RELEASE	Single point Minimum	DFT	-	-1367.07473183; 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_hess	Mulks, Florian	Orca; 5.0.3; RELEASE	Single point Minimum	DFT	-	-553.49477387; Eh
	24-Jul-2023	4_DHP-pos4_ylidene_mecn_opt	Mulks, Florian	Orca; 5.0.3; RELEASE	Geometry optimization	DFT	-	-553.49478677; Eh
	24-Jul-2023	4_mecn_opt	Mulks, Florian	Orca; 5.0.3; RELEASE	Geometry optimization	DFT	-	-1367.59503661; Eh
	24-Jul-2023	4_Bu_beta_elim_mecn_hess	Mulks, Florian	Orca; 5.0.3; RELEASE	Single point Minimum	DFT	-	-1210.20512083; Eh
	24-Jul-2023	butene_mecn_hess	Mulks, Florian	Orca; 5.0.3; RELEASE	Single point Minimum	DFT	-	-156.87939964; Eh

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