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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 TSmethoxy_111	Rellán, Marcos	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex	Improved Dimer Method	DFT	-	-1348.03925861; eV
	31-Jul-2015	/CCSD_T/Butylamine/Uncatalyzed/Product Product	González Fabra, Joan	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RCCSD	-	-592.076424963; Eh
	31-Jul-2015	/Butylamine/Uncatalyzed/Product Product	González Fabra, Joan	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RB97D3	-	-595.365672718; Eh
	31-Jul-2015	/CCSD_T/Butylamine/Uncatalyzed/TS TS	González Fabra, Joan	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RCCSD	-	-591.975684174; Eh
	22-Feb-2020	VI	García, Cristina	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RB3LYP	LANL2DZ 6-31G(D,P) GENECP	-3060.28018714; Eh
	31-Jul-2015	/CCSD_T/Butylamine/Uncatalyzed/AD AD	González Fabra, Joan	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RCCSD	-	-592.062457254; Eh
	31-Jul-2015	/Butylamine/Uncatalyzed/AD AD	González Fabra, Joan	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RB97D3	-	-595.353466330; Eh
	31-Jul-2015	/Butylamine/Catalyzed/TBD/Int0 Int0	González Fabra, Joan	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RB97D3	-	-1034.02530133; Eh
	31-Jul-2015	/Butylamine/Catalyzed/TBD/Int3 Int3	González Fabra, Joan	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RB97D3	-	-1034.05876533; Eh
	31-Jul-2015	/Butylamine/Catalyzed/TBD/TS1 TS1	González Fabra, Joan	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization TS	RB97D3	-	-1034.02109661; Eh

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