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Preview	Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy	Solv.	Vibr.	Orb.
	3-Sep-2025	/Surface/References/Molecules/Frequency_calculations CO	Mates Torres, Eric	vasp; 6.3.2; 27Jun22 (build Jan 16 2023 17:53:28) complex	Single point	DFT	-	-14.73978782; eV
	3-Sep-2025	/Surface/References/Molecules/Single_points HCN	Mates Torres, Eric	vasp; 6.4.3; 19Mar24 (build Jun 10 2024 16:01:51) gamma-only	Single point	DFT	-	-25.31826690; eV
	24-Jun-2025	/bis-PEtAm2 bis-PEtAm2_C2_4_PPrelaxedscan_11	Pye, Cory	Gaussian; 03; AM64L-G03RevD.02	Geometry optimization Minimum	UB3LYP	6-31G(D)	-1061.30318968; Eh
	24-Jun-2025	/bis-PEtAm2 bis-PEtAm2_C2_4_PPrelaxedscan_10	Pye, Cory	Gaussian; 03; AM64L-G03RevD.02	Geometry optimization Minimum	UHF	6-31+G(D)	-1061.31740231; Eh
	24-Jun-2025	/bis-PEtAm2 bis-PEtAm2_C2_4_PPrelaxedscan_9	Pye, Cory	Gaussian; 03; AM64L-G03RevD.02	Geometry optimization Minimum	UHF	6-31+G(D)	-1057.66679730; Eh
	28-Jan-2026	TSCD21	Garcia Padilla, Eduardo	Orca; 6.1.x; STABLE	Geometry optimization TS	DFT	def2-svp; def2/J; ma-def2-svp	-1351.50263779150600; Eh
	28-Jan-2026	TSCD19	Garcia Padilla, Eduardo	Orca; 6.1.x; STABLE	Geometry optimization TS	DFT	def2-svp; def2/J; ma-def2-svp	-1337.56124617840601; Eh
	28-Jan-2026	TSCD18	Garcia Padilla, Eduardo	Orca; 6.1.x; STABLE	Geometry optimization TS	DFT	def2-svp; def2/J; ma-def2-svp	-1082.73238590270148; Eh
	28-Jan-2026	TSCD8	Garcia Padilla, Eduardo	Orca; 6.1.x; STABLE	Geometry optimization TS	DFT	def2-svp; def2/J; ma-def2-svp	-1024.91712464860461; Eh
	28-Jan-2026	TSCD6	Garcia Padilla, Eduardo	Orca; 6.1.x; STABLE	Geometry optimization TS	DFT	def2-svp; def2/J; ma-def2-svp	-1063.27656965857250; Eh

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