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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_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_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_Me_mecn_opt	Mulks, Florian	Orca; 5.0.3; RELEASE	Geometry optimization	DFT	-	-1367.05242968; 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
	21-Feb-2024	F_relaxed_scan	Novotny, Jan	Orca; 5.0.4; RELEASE	Geometry optimization	DFT	def2-TZVPP	-1515.41990541; Eh
	31-Jan-2024	/Opt C4PLi_opt_augccpvtz	Skjelstad, Bastian Bjerkem	Orca; 5.0.3; RELEASE	Geometry optimization	UKS	aug-cc-pVTZ	-1000.44729500; Eh

Results 311-320 of 328 (Search time: 0.002 seconds).