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Preview	Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy	Solv.	Vibr.	Orb.
	17-Apr-2019	/Methoxycarbonylation_of_MeTDA2_to_MeMC4 MeTDA2diss+DMC_100	Rellán, Marcos	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex	Geometry optimization	DFT	-	-1712.41664165; eV
	22-Feb-2020	VI_sp_basisset	García, Cristina	Gaussian; 09	Single point Structure	RB3LYP	GENECP	-3061.1838732; Eh
	31-Jul-2015	/Aniline/Catalyzed/TBD/Int3 Int3	González Fabra, Joan	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Structure	RB97D3	-	-1107.80716653; Eh
	31-Jul-2015	/Butylamine/Reactants/Carbonate Carbonate	González Fabra, Joan	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RB97D3	-	-381.608334345; Eh
	31-Jul-2015	/Aniline/Catalyzed/TBD/AD AD	González Fabra, Joan	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RB97D3	-	-1107.81629772; Eh
	31-Jul-2015	/Butylamine/Reactants/TBD TBD	González Fabra, Joan	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RB97D3	-	-438.674054269; Eh
	30-Jan-2019	/Gas_Opt/B3LYP/FC FC	González Fabra, Joan	Gaussian; 09; EM64L-G09RevA.02	Geometry optimization Minimum	RB3LYP	6-311G**	-1679.80447689; Eh
	27-Jun-2023	tsBrotjp	García-Padilla, Eduardo	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RB3LYP	6-31G SDD GENECP*	-2674.59335203; Eh
	30-Jan-2019	/Gas_Opt/B3LYP/IC/SOLV SOLV	González Fabra, Joan	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RB3LYP	6-311G**	-1491.1613417; Eh
	27-Jun-2023	SP_smC-E	García-Padilla, Eduardo	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RB3LYP	6-311+G(D,P)	-959.7897947; Eh

Results 671-680 of 104079 (Search time: 0.004 seconds).