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Item hits:

Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy
16-Jul-2025	spx_I-4a-i_20250715235100	Brandon, Laurence	Orca; 6.0.0; RELEASE	Single point	DFT	def2-QZVP	-5745.62132111167739; Eh
16-Jul-2025	spx_I-1a_20250715235034	Brandon, Laurence	Orca; 6.0.0; RELEASE	Single point	DFT	def2-QZVP	-5205.77856577499915; Eh
16-Jul-2025	of_TS-2a-muNCR_new_20250715235028	Brandon, Laurence	Orca; 6.0.0; RELEASE	Geometry optimization TS	DFT	-	-5827.73709896970377; Eh
16-Jul-2025	of_I-3b_irc-f_new_20250715235429	Brandon, Laurence	Orca; 6.0.0; RELEASE	Geometry optimization Minimum	DFT	-	-5284.99766885972622; Eh
16-Jul-2025	of_I-2b_irc-b_20250715235421	Brandon, Laurence	Orca; 6.0.0; RELEASE	Geometry optimization Minimum	DFT	-	-5284.93967671525934; Eh
16-Jul-2025	of_I-4b_20250715235435	Brandon, Laurence	Orca; 6.0.0; RELEASE	Geometry optimization Minimum	DFT	-	-5745.73406450314451; Eh
16-Jul-2025	of_Cu2Cl4_new_20250715235415	Brandon, Laurence	Orca; 6.0.0; RELEASE	Geometry optimization Minimum	DFT	-	-5122.81471880930712; Eh
16-Jul-2025	of_NH2BH2_20250715235443	Brandon, Laurence	Orca; 6.0.0; RELEASE	Geometry optimization Minimum	DFT	-	-81.98415999387917; Eh
16-Jul-2025	irc_TS-2b_20250715235359	Brandon, Laurence	Orca; 6.0.0; RELEASE	Single point	DFT	-	-5827.75061450499379; Eh
16-Jul-2025	of_1_20250715235404	Brandon, Laurence	Orca; 6.0.0; RELEASE	Geometry optimization Minimum	DFT	-	-621.73306995765620; Eh

Results 12301-12310 of 12948 (Search time: 0.008 seconds).