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Preview	Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy	Solv.	Vibr.	Orb.
	18-May-2026	/NMR_Files/Compound_1_Files/Opt_Files Conformer_7	Ross, Alicia	Gaussian; 16; ES64L-G16RevC.01	Geometry optimization Minimum	RB3LYP	6-31+G(D,P)	-811.792769848; Eh
	18-May-2026	/NMR_Files/Compound_1_Files/Opt_Files Conformer_6	Ross, Alicia	Gaussian; 16; ES64L-G16RevC.01	Geometry optimization Minimum	RB3LYP	6-31+G(D,P)	-811.791996748; Eh
	20-May-2026	/NpNpt NpNpt-geopt	O'Leary, Cara; Vlaisavljevich, Bess	AMS; 2024.105; r241119	Frequencies	PBE	-	-948.053934; eV
	12-Jun-2025	2Co1Cu_Cu6mem_Cu1_NBO_Nspecific	Ieritano, Christian	Orca; 6.0.1; RELEASE	Single point	DFT	def2-TZVPP; def2/J	-8079.53775504949135; Eh
	12-Jun-2025	2NiCu_Cu_6mem_Cu1_NBO_Nspecific	Ieritano, Christian	Orca; 6.0.1; RELEASE	Single point	DFT	def2-TZVPP; def2/J	-8330.63853830517655; Eh
	12-Jun-2025	NiCu_Inv_Ni4_1_NBO_Nspecific	Ieritano, Christian	Orca; 6.0.1; RELEASE	Single point	DFT	def2-TZVPP; def2/J	-11539.51803654415380; Eh
	12-Jun-2025	NiCu_Norm_Cu1_2_NBO	Ieritano, Christian	Orca; 6.0.1; RELEASE	Single point	DFT	def2-TZVPP; def2/J	-11539.52988851292685; Eh
	12-Jun-2025	3Ni_Ni2-6mem_NBO	Ieritano, Christian	Orca; 6.0.1; RELEASE	Single point	DFT	def2-TZVPP; def2/J	-8274.94592526873930; Eh
	12-Jun-2025	3Ni_Ni3-apex_NBO	Ieritano, Christian	Orca; 6.0.1; RELEASE	Single point	DFT	def2-TZVPP; def2/J	-8274.94592526884480; Eh
	26-Sep-2025	/NCMe_substitution_/0e- 1-Cl+NCMe	Bandeira, Nuno	Orca; 5.0; STABLE	Single point	DLPNO-CCSD(T)	DKH-def2-TZVP; def2-tzvp/c; CPCM(acetonitrile)	-4456.35144525; Eh

Results 397581-397590 of 397867 (Search time: 0.238 seconds).