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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	4_H-_at_phos_gas_opt	Mulks, Florian	Orca; 5.0.3; RELEASE	Geometry optimization	DFT	-	-1368.20425154; 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_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

Results 141-150 of 161 (Search time: 0.001 seconds).