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Item hits:

Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy
20-May-2025	Me3SnBr_b3lyp_toluene	Arranz, Isabel	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RB3LYP	CC-PVTZ GENECP	-751.1569695; Eh
20-May-2025	Me3PAuBr_m06_toluene	Arranz, Isabel	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RM06	CC-PVTZ GENECP	-1013.8584872; Eh
20-May-2025	Me3SnBr_bmk_toluene	Arranz, Isabel	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RBMK	CC-PVTZ GENECP	-748.7554819; Eh
20-May-2025	TSoa_m062x_toluene	Arranz, Isabel	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RM062X	CC-PVTZ GENECP	-1593.7045376; Eh
20-May-2025	TSoa_m06_toluene	Arranz, Isabel	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RM06	CC-PVTZ GENECP	-1593.5057187; Eh
20-May-2025	A1_Me	Arranz, Isabel	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RB3LYP	6-31G* SDD GENECP*	-636.871576330; Eh
20-May-2025	A1_Me_SP	Arranz, Isabel	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RB3LYP	CC-PVTZ GENECP	-636.9600651; Eh
20-May-2025	A1_Me_dplno	Arranz, Isabel	Orca; 4.0.1.2; RELEASE	Single point	DLPNO-CCSD(T)	def2-TZVP; AutoAux	-634.09215211; Eh
16-Jul-2025	irc_TS-1b_20250715235352	Brandon, Laurence	Orca; 6.0.0; RELEASE	Single point	DFT	-	-5284.93095142011134; Eh
20-May-2025	A3_Ph	Arranz, Isabel	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RB3LYP	6-31G* SDD GENECP*	-1263.47216150; Eh

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