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Preview	Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy	Solv.	Vibr.	Orb.
	28-Jan-2026	D8	Garcia Padilla, Eduardo	Orca; 6.1.x; STABLE	Geometry optimization Minimum	DFT	def2-svp; def2/J; ma-def2-svp	-1025.00244694743560; Eh
	28-Jan-2026	D6	Garcia Padilla, Eduardo	Orca; 6.1.x; STABLE	Geometry optimization Minimum	DFT	def2-svp; def2/J; ma-def2-svp	-1063.35696293245019; Eh
	28-Jan-2026	TSCD0	Garcia Padilla, Eduardo	Orca; 6.1.x; STABLE	Geometry optimization TS	DFT	def2-svp; ma-def2-svp	-948.80830563201425; Eh
	24-Jun-2025	/bis-PEtAm2 bis-PEtAm2_C2_4_PPrigidscan_4	Pye, Cory	Gaussian; 03; AM64L-G03RevD.02	Single point Structure	UB3LYP	6-31G(D)	-1061.2882086; Eh
	3-Sep-2025	/Surface/References/Surfaces/Optimizations (021)	Mates Torres, Eric	vasp; 6.4.3; 19Mar24 (build Jun 10 2024 15:45:50) complex	Single point	DFT	-	-1537.00871940; eV
	3-Sep-2025	/Surface/References/Molecules/Frequency_calculations H2CO	Mates Torres, Eric	vasp; 6.3.2; 27Jun22 (build Jan 16 2023 17:53:28) complex	Single point	DFT	-	-22.13801022; eV
	3-Sep-2025	/Surface/References/Molecules/Frequency_calculations H2O	Mates Torres, Eric	vasp; 6.4.3; 19Mar24 (build Jun 10 2024 16:01:51) gamma-only	Single point	DFT	-	-14.23114550; eV
	3-Sep-2025	/Surface/References/Molecules/Frequency_calculations NH3	Mates Torres, Eric	vasp; 6.3.2; 27Jun22 (build Jan 16 2023 18:14:04) gamma-only	Single point	DFT	-	-19.54597007; eV
	3-Sep-2025	/Surface/References/Surfaces/Optimizations (120)	Mates Torres, Eric	vasp; 6.3.0; 20Jan22 (build May 09 2024 09:36:31) complex	Single point	DFT	-	-1150.41476204; eV
	3-Sep-2025	/Surface/References/Molecules/Frequency_calculations HCN	Mates Torres, Eric	vasp; 6.4.3; 19Mar24 (build Jun 10 2024 16:01:51) gamma-only	Single point	DFT	-	-19.70237568; eV

Results 381671-381680 of 402241 (Search time: 0.238 seconds).