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Preview	Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy	Solv.	Vibr.	Orb.
	24-Jun-2025	/bis-PEtAm2 bis-PEtAm2_Ci_1_PPrigidscan_3	Pye, Cory	Gaussian; 03; AM64L-G03RevD.02	Single point Structure	UB3LYP	6-31G(D) 6-31+G(D)	-1061.31251731; Eh
	24-Jun-2025	/bis-PEtAm2 bis-PEtAm2_Ci_1_PPrigidscan_4	Pye, Cory	Gaussian; 03; AM64L-G03RevD.02	Single point Structure	UB3LYP	6-31G(D)	-1061.28574456; Eh
	24-Jun-2025	/bis-PEtAm2 bis-PEtAm2_Ci_1_PPrelaxedscan_2	Pye, Cory	Gaussian; 03; AM64L-G03RevD.02	Geometry optimization Minimum	UHF	STO-3G	-1052.14686265; Eh
	24-Jun-2025	/bis-PEtAm2 bis-PEtAm2_Ci_1_3	Pye, Cory	Gaussian; 03; AM64L-G03RevD.02	Geometry optimization Minimum	RB3LYP	6-31+G(D)	-1061.37501699; Eh
	28-Jan-2026	constrD21-freq	Garcia Padilla, Eduardo	Orca; 6.1.x; STABLE	Single point	DFT	def2-svp; def2/J; ma-def2-svp	-1351.52925902476682; Eh
	28-Jan-2026	constrD21	Garcia Padilla, Eduardo	Orca; 6.1.x; STABLE	Geometry optimization	DFT	def2-svp; def2/J; ma-def2-svp	-1351.52925633582754; Eh
	24-Jun-2025	/bis-PEtAm2 bis-PEtAm2_Ci_1_PPrelaxedscan_1	Pye, Cory	Gaussian; 03; AM64L-G03RevD.02	Single point Structure	-	-	-1045.41276840; Eh
	24-Jun-2025	/bis-PEtAm2 bis-PEtAm2_Ci_1_PPrigidscan_2	Pye, Cory	Gaussian; 03; AM64L-G03RevD.02	Single point Structure	-	-	-217.007200373; Eh
	24-Jun-2025	/bis-PEtAm2Ph2 bis-PEtAm2Ph2_C2_2_PPrelaxedscan_6	Pye, Cory	Gaussian; 03; AM64L-G03RevD.02	Geometry optimization Minimum	UHF	6-31G(D)	181.79594251; Eh
	28-Jan-2026	E6	Garcia Padilla, Eduardo	Orca; 6.1.x; STABLE	Geometry optimization Minimum	DFT	def2-tzvp(-f); def2/J; def2-TZVP	-1176.28766288917336; Eh

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