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Preview	Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy	Solv.	Vibr.	Orb.
	13-Jul-2018	/B3LYPD3_calculations MECP	Funes-Ardoiz, Ignacio	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RB3LYP	6-311++G**	-1621.75006122; Eh
	13-Jul-2018	/B3LYPD3_calculations 1	Funes-Ardoiz, Ignacio	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RB3LYP	6-311++G**	-1740.99750973; Eh
	13-Jul-2018	/B3LYPD3_calculations Allylacetate	Funes-Ardoiz, Ignacio	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RB3LYP	6-311++G**	-345.910038240; Eh
	13-Jul-2018	/B3LYPD3_calculations 7	Funes-Ardoiz, Ignacio	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RB3LYP	6-311++G**	-2752.01733165; Eh
	24-Jul-2023	/Isomerization_SP TS5_Iso_SP	Apaloo-Messan, Edmond	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RB3LYP	CC-PVTZ GENECP	-1124.493307; Eh
	24-Jul-2023	/Isomerization_SP TS1_Iso_SP	Apaloo-Messan, Edmond	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RB3LYP	CC-PVTZ GENECP	-1124.5006829; Eh
	24-Jul-2023	/Isomerization_SP Intermediate2_SP	Apaloo-Messan, Edmond	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RB3LYP	CC-PVTZ GENECP	-1124.5584805; Eh
	24-Jul-2023	/Isomerization_SP TS3_Iso_SP	Apaloo-Messan, Edmond	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RB3LYP	CC-PVTZ GENECP	-1124.5499468; Eh
	24-Jul-2023	/Isomerization_SP TS4_Iso_SP	Apaloo-Messan, Edmond	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RB3LYP	CC-PVTZ GENECP	-1124.4873125; Eh
	24-Jul-2023	/Isomerization_SP TS2_Iso_SP	Apaloo-Messan, Edmond	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RB3LYP	CC-PVTZ GENECP	-1124.5012525; Eh

Results 91-100 of 156 (Search time: 0.002 seconds).