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Item hits:

Preview	Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy	Solv.	Vibr.	Orb.
	16-Jan-2026	/FG_dataset/amides/ag/111 ag-13X1-a	Morandi, Santiago	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-
	20-May-2025	Me3PAuBr_m062x_toluene	Arranz, Isabel	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RM062X	CC-PVTZ GENECP	-1013.8460848; Eh
	20-May-2025	Me3PAuBr_m06_toluene	Arranz, Isabel	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RM06	CC-PVTZ GENECP	-1013.8584872; Eh
	16-Jul-2025	of_I-3a-muNCR-anti_20250715235004	Brandon, Laurence	Orca; 6.0.0; RELEASE	Geometry optimization Minimum	DFT	-	-5827.78190618917870; Eh
	16-Jul-2025	of_I-3a-muNCR-syn_20250715235009	Brandon, Laurence	Orca; 6.0.0; RELEASE	Geometry optimization Minimum	DFT	-	-5827.78321854185469; Eh
	16-Jul-2025	of_I-3a_irc-f_20250715234957	Brandon, Laurence	Orca; 6.0.0; RELEASE	Geometry optimization Minimum	DFT	-	-5827.74717811459686; Eh
	16-Jul-2025	of_I-2a_irc-b_20250715234951	Brandon, Laurence	Orca; 6.0.0; RELEASE	Geometry optimization Minimum	DFT	-	-5827.73005099492457; Eh
	16-Jul-2025	of_I-4a-i_20250715235015	Brandon, Laurence	Orca; 6.0.0; RELEASE	Geometry optimization Minimum	DFT	-	-5745.77676349337526; Eh
	16-Jul-2025	of_TS-1a-re_20250715235021	Brandon, Laurence	Orca; 6.0.0; RELEASE	Geometry optimization TS	DFT	-	-5827.71914674015079; Eh
	16-Jul-2025	irc_TS-2a-muNCR_20250715234938	Brandon, Laurence	Orca; 6.0.0; RELEASE	Single point	DFT	-	-5827.73418700763341; Eh

Results 99311-99320 of 103542 (Search time: 0.056 seconds).