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Item hits:

Preview	Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy	Solv.	Vibr.	Orb.
	20-May-2025	TSA2_Me	Arranz, Isabel	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization TS	RB3LYP	6-31G* SDD GENECP*	-688.195335890; Eh
	20-May-2025	IAuPMe3_SP	Arranz, Isabel	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RB3LYP	CC-PVTZ GENECP	-892.9099746; Eh
	20-May-2025	CH3I	Arranz, Isabel	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RB3LYP	6-31G* SDD GENECP*	-51.3347830573; Eh
	20-May-2025	CH3I_SP	Arranz, Isabel	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RB3LYP	CC-PVTZ GENECP	-335.7389652; Eh
	20-May-2025	CH3CH3_SP	Arranz, Isabel	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RB3LYP	CC-PVTZ GENECP	-79.8680114; Eh
	20-May-2025	CH3I_dplno	Arranz, Isabel	Orca; 4.0.1.2; RELEASE	Single point	DLPNO-CCSD(T)	def2-TZVP; AutoAux	-336.28753423; Eh
	16-Jul-2025	spx_NH3BH2Cl_20250715235547	Brandon, Laurence	Orca; 6.0.0; RELEASE	Single point	DFT	def2-QZVP	-543.02581639743528; Eh
	16-Jul-2025	spx_NH2BH2_20250715235542	Brandon, Laurence	Orca; 6.0.0; RELEASE	Single point	DFT	def2-QZVP	-82.09935232700080; Eh
	16-Jan-2026	/FG_dataset/group2b/ni/111 ni-4a11-a	Morandi, Santiago	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-331.32780578; eV
	16-Jan-2026	/FG_dataset/group2b/ni/111 ni-4a12-a	Morandi, Santiago	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-331.28086416; eV

Results 97571-97580 of 103542 (Search time: 0.066 seconds).