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Item hits:

Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy
16-Jul-2025	spx_I-3b_irc-f_new_20250715235531	Brandon, Laurence	Orca; 6.0.0; RELEASE	Single point	DFT	def2-QZVP	-5284.69231605893765; Eh
16-Jul-2025	spx_I-2b_irc-b_20250715235526	Brandon, Laurence	Orca; 6.0.0; RELEASE	Single point	DFT	def2-QZVP	-5284.66142087396383; Eh
16-Jul-2025	spx_I-4b_20250715235536	Brandon, Laurence	Orca; 6.0.0; RELEASE	Single point	DFT	def2-QZVP	-5745.62964505953187; Eh
16-Jul-2025	spx_Cu2Cl4_new_20250715235521	Brandon, Laurence	Orca; 6.0.0; RELEASE	Single point	DFT	def2-QZVP	-5122.48787969660225; Eh
16-Jul-2025	spx_1_20250715235511	Brandon, Laurence	Orca; 6.0.0; RELEASE	Single point	DFT	def2-QZVP	-621.90906553820957; Eh
16-Jul-2025	spx_2_20250715235516	Brandon, Laurence	Orca; 6.0.0; RELEASE	Single point	DFT	def2-QZVP	-623.10644662411403; Eh
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

Results 12221-12230 of 12842 (Search time: 0.01 seconds).