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Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy
16-Jul-2025	irc_TS-1b_20250715235352	Brandon, Laurence	Orca; 6.0.0; RELEASE	Single point	DFT	-	-5284.93095142011134; Eh
16-Jul-2025	of_1_20250715235404	Brandon, Laurence	Orca; 6.0.0; RELEASE	Geometry optimization Minimum	DFT	-	-621.73306995765620; Eh
20-May-2025	CH3CH3	Arranz, Isabel	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RB3LYP	6-31G* GENECP*	-79.8390386227; 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
16-Jan-2026	/FG_dataset/group2b/ni/111 ni-4811-a	Morandi, Santiago	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-323.88477769; eV

Results 98581-98590 of 103542 (Search time: 0.055 seconds).