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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/m06 Water	Pérez-Soto, Raúl	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RM06	6-31+G(D,P)	-76.4063652861; Eh
	26-Aug-2024	geom229_nox_w8_LLT	García-Padilla, Eduardo	Gaussian; 16; AM64L-G16RevA.03	Single point Structure	RB3LYP	6-31G(D)	-934.9640755; Eh
	27-Jun-2023	SP_tsCrotjp	García-Padilla, Eduardo	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RB3LYP	6-311+G(D,P) SDD GENECP	-2215.5127776; Eh
	30-Sep-2021	/Water/TS_water ch3cf3-cf3-ts_6311+Gd	Morán, Lucía	Gaussian; 16; AM64L-G16RevA.03	Geometry optimization TS	RB3LYP	6-311+G(D)	-715.439410774; Eh
	16-Jan-2026	/FG_dataset/amidines/au/111 au-38Z1-a	Morandi, Santiago	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-224.83837480; eV
	5-May-2020	4R-red-CO₂-site-6	Dattila, Federico	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:31:20) gamma-only	Geometry optimization	DFT	-	-1863.80526962; eV
	19-Mar-2026	/VW V00W03O11-1H-iso-0	Buils, Jordi	ADF; 2019	Geometry optimization	PBE	TZP	-4.90089249; Eh
	24-Feb-2020	/SupportingStructures/Benchmark/m062x Benzanaldehyde	Pérez-Soto, Raúl	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RM062X	6-31+G(D,P)	-345.453217531; Eh
	24-Feb-2020	/SupportingStructures/Benchmark/m062x NButylamine	Pérez-Soto, Raúl	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RM062X	6-31+G(D,P)	-213.710110806; Eh
	24-Feb-2020	/SupportingStructures/Benchmark/m06 TS2NW	Pérez-Soto, Raúl	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization TS	RM06	6-31+G(D,P)	-849.086753965; Eh

Results 2921-2930 of 103815 (Search time: 0.007 seconds).