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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/group2b/ni/111 ni-3611-a	Morandi, Santiago	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-307.22187392; eV
	16-Jul-2025	of_TS-2b_20250715235505	Brandon, Laurence	Orca; 6.0.0; RELEASE	Geometry optimization TS	DFT	-	-5827.74942529427426; Eh
	20-May-2025	TSre_wb97xd_toluene	Arranz, Isabel	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RwB97XD	CC-PVTZ GENECP	-1593.8880616; Eh
	20-May-2025	TStm_m062x_toluene	Arranz, Isabel	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RM062X	CC-PVTZ GENECP	-1579.4057966; Eh
	20-May-2025	TStm_b3lyp_toluene	Arranz, Isabel	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RB3LYP	CC-PVTZ GENECP	-1579.9148672; Eh
	20-May-2025	TSre_m062x_toluene	Arranz, Isabel	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RM062X	CC-PVTZ GENECP	-1593.7198571; Eh
	20-May-2025	TStm_bp86_toluene	Arranz, Isabel	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RBP86	CC-PVTZ GENECP	-1580.1633436; Eh
	20-May-2025	TSre_bp86_toluene	Arranz, Isabel	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RBP86	CC-PVTZ GENECP	-1594.3884181; Eh
	20-May-2025	TStm_bmk_toluene	Arranz, Isabel	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RBMK	CC-PVTZ GENECP	-1576.4761765; Eh
	20-May-2025	TStm_m06_toluene	Arranz, Isabel	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RM06	CC-PVTZ GENECP	-1579.4407986; Eh

Results 98591-98600 of 103542 (Search time: 0.066 seconds).