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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_Bu_beta_elim_mecn_hess	Mulks, Florian	Orca; 5.0.3; RELEASE	Single point Minimum	DFT	-	-1210.20512083; 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	PBu3_mecn_hess	Mulks, Florian	Orca; 5.0.3; RELEASE	Single point Minimum	DFT	-	-813.52384317; Eh
	24-Jul-2023	PBu3_mecn_opt	Mulks, Florian	Orca; 5.0.3; RELEASE	Geometry optimization	DFT	-	-813.52384787; Eh
	24-Jul-2023	4_deprot_DHP-pos2_mecn_opt	Mulks, Florian	Orca; 5.0.3; RELEASE	Geometry optimization	DFT	-	-1367.06395759; Eh
	24-Jul-2023	4_deprot_DHP-pos2_mecn_hess	Mulks, Florian	Orca; 5.0.3; RELEASE	Single point	DFT	-	-1367.06413961; Eh
	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

Results 471-480 of 501 (Search time: 0.001 seconds).