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Item hits:

Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy
16-Jul-2025	spx_TS-1e-rev-NH_new2_20250715200045	Brandon, Laurence	Orca; 6.0.0; RELEASE	Single point	DFT	def2-QZVP	-5827.67808955146938; Eh
16-Jul-2025	spx_TS-1e-rev-CH_20250715195933	Brandon, Laurence	Orca; 6.0.0; RELEASE	Single point	DFT	def2-QZVP	-5827.66472031488684; Eh
16-Jul-2025	spx_I-2e_20250715195921	Brandon, Laurence	Orca; 6.0.0; RELEASE	Single point	DFT	def2-QZVP	-5827.69530948102874; Eh
16-Jul-2025	irc_TS-1e-rev-NH_large_in_20250715200635	Brandon, Laurence	Orca; 6.0.0; RELEASE	Single point	DFT	-	-5827.72964337224494; Eh
16-Jul-2025	f_TS-0b_20250715230548	Brandon, Laurence	Orca; 6.0.0; RELEASE	Single point	DFT	-	-5205.98619165880427; Eh
20-May-2025	E2_b3lyp_toluene	Arranz, Isabel	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RB3LYP	CC-PVTZ GENECP	-1579.9164962; Eh
20-May-2025	E2_bp86_toluene	Arranz, Isabel	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RBP86	CC-PVTZ GENECP	-1580.1587872; Eh
20-May-2025	E2_bmk_toluene	Arranz, Isabel	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RBMK	CC-PVTZ GENECP	-1576.4804202; Eh
20-May-2025	4_wb97xd_toluene	Arranz, Isabel	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RwB97XD	CC-PVTZ GENECP	-580.0195186; Eh
16-Jul-2025	spx_I-2f_new3_20250715230947	Brandon, Laurence	Orca; 6.0.0; RELEASE	Single point	DFT	def2-QZVP	-5284.66151801418528; Eh

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