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Item hits:

Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy
16-Jul-2025	of_2_20250715235410	Brandon, Laurence	Orca; 6.0.0; RELEASE	Geometry optimization Minimum	DFT	-	-64.81479633285652; Eh
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
17-Jul-2025	Int2_m06	Li, Yingzi	Gaussian; 16; ES64L-G16RevC.01	Single point Structure	RM06	GENECP	-6131.1233581; Eh
17-Jul-2025	Int1_m06	Li, Yingzi	Gaussian; 16; ES64L-G16RevC.01	Single point Structure	RM06	GENECP	-6131.0990119; Eh
17-Jul-2025	Int3_m06	Li, Yingzi	Gaussian; 16; ES64L-G16RevC.01	Single point Structure	RM06	GENECP	-3656.9111446; Eh

Results 12311-12320 of 12948 (Search time: 0.009 seconds).