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Preview	Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy	Solv.	Vibr.	Orb.
	24-Feb-2020	/SupportingStructures/Benchmark/dlpno_ccpV5Z TS2W	Pérez-Soto, Raúl	Orca; 4.0.1.2; RELEASE	Single point	DLPNO-CCSD(T)	cc-pV5Z; AutoAux	-632.02664212; Eh
	24-Feb-2020	/SupportingStructures/Benchmark/dlpno_ccpV5Z TS2N	Pérez-Soto, Raúl	Orca; 4.0.1.2; RELEASE	Single point	DLPNO-CCSD(T)	cc-pV5Z; AutoAux	-768.35092914; Eh
	24-Feb-2020	/SupportingStructures/Benchmark/dlpno_ccpV5Z TS2WW	Pérez-Soto, Raúl	Orca; 4.0.1.2; RELEASE	Single point	DLPNO-CCSD(T)	cc-pV5Z; AutoAux	-708.11086764; Eh
	29-Feb-2016	ICp-b-trans-trans	González Fabra, Joan	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Structure	RB97D3	6-311G**	-3793.35793235; Eh
	30-Jul-2020	rol3_freq_TS_addCH2Br2	Ruiz, Andrea	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Frequencies	DFT	-	-652.91197194; eV
	26-Aug-2024	geom80_nox3_w6_LLT	García-Padilla, Eduardo	Gaussian; 16; AM64L-G16RevA.03	Single point Structure	RB3LYP	6-31G(D)	-1429.070061; Eh
	27-Jun-2023	SP_tsE-C3jp	García-Padilla, Eduardo	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RB3LYP	6-311+G(D,P) SDD GENECP	-2215.5171344; Eh
	27-Jun-2023	SP_tsA4-Z	García-Padilla, Eduardo	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RB3LYP	6-311+G(D,P) SDD GENECP	-1671.202751; Eh
	30-Sep-2021	/Water/TS_water ch3cf3-br-ts_6311+Gd	Morán, Lucía	Gaussian; 16; AM64L-G16RevA.03	Geometry optimization TS	RB3LYP	6-311+G GENECP*	-390.925604267; Eh
	16-Jan-2026	/FG_dataset/amidines/au/111 au-26Z4-a	Morandi, Santiago	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-207.94332755; eV

Results 2581-2590 of 103928 (Search time: 0.005 seconds).