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Item hits:

Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy
20-May-2025	TSre_b3lyp_toluene	Arranz, Isabel	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RB3LYP	CC-PVTZ GENECP	-1594.1872018; Eh
20-May-2025	TSre_bmk_toluene	Arranz, Isabel	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RBMK	CC-PVTZ GENECP	-1591.4725357; Eh
20-May-2025	TSA3-5_Ph_SP	Arranz, Isabel	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RB3LYP	CC-PVTZ GENECP	-1548.1052666; Eh
20-May-2025	TSA3-5_Ph	Arranz, Isabel	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization TS	RB3LYP	6-31G* SDD GENECP*	-1263.43431784; Eh
20-May-2025	TSA3-5_Me	Arranz, Isabel	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization TS	RB3LYP	6-31G* SDD GENECP*	-688.193251673; Eh
20-May-2025	TSA3-5_Me_SP	Arranz, Isabel	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RB3LYP	CC-PVTZ GENECP	-972.6791055; Eh
20-May-2025	TSA2_Ph_SP	Arranz, Isabel	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RB3LYP	CC-PVTZ GENECP	-1548.109676; Eh
16-Jul-2025	spx_TS-2b_20250715235602	Brandon, Laurence	Orca; 6.0.0; RELEASE	Single point	DFT	def2-QZVP	-5827.69947711619443; Eh
16-Jul-2025	spx_TS-1b_20250715235557	Brandon, Laurence	Orca; 6.0.0; RELEASE	Single point	DFT	def2-QZVP	-5284.63346058332536; Eh
16-Jul-2025	spx_NH3BH2Cl_20250715235547	Brandon, Laurence	Orca; 6.0.0; RELEASE	Single point	DFT	def2-QZVP	-543.02581639743528; Eh

Results 12421-12430 of 12948 (Search time: 0.01 seconds).