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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	4_deprot_Me_mecn_opt	Mulks, Florian	Orca; 5.0.3; RELEASE	Geometry optimization	DFT	-	-1367.05242968; Eh
	24-Jul-2023	4_deprot_Me_mecn_hess	Mulks, Florian	Orca; 5.0.3; RELEASE	Single point	DFT	-	-1367.05241993; Eh
	24-Jul-2023	butene_mecn_hess	Mulks, Florian	Orca; 5.0.3; RELEASE	Single point Minimum	DFT	-	-156.87939964; Eh
	24-Jul-2023	4_gas_hess	Mulks, Florian	Orca; 5.0.3; RELEASE	Single point Minimum	DFT	-	-1367.37275497; 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_deprot_DHP-pos4_mecn_opt	Mulks, Florian	Orca; 5.0.3; RELEASE	Geometry optimization	DFT	-	-1367.11068763; 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_deprot_DHP-pos3_mecn_opt	Mulks, Florian	Orca; 5.0.3; RELEASE	Geometry optimization	DFT	-	-1367.05475633; Eh
	24-Jul-2023	4_deprot_DHP-pos4_mecn_hess	Mulks, Florian	Orca; 5.0.3; RELEASE	Single point	DFT	-	-1367.11062474; Eh
	24-Jul-2023	4_deprot_DHP-pos3_mecn_hess	Mulks, Florian	Orca; 5.0.3; RELEASE	Single point	DFT	-	-1367.05622747; Eh

Results 51-60 of 60 (Search time: 0.001 seconds).