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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_111	Rellán, Marcos	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex	Geometry optimization	DFT	-	-1348.25303622; eV
	17-Apr-2019	/Methoxycarbonylation_of_MeTDA2_to_MeMC4 MeTDA2diss+DMC_110	Rellán, Marcos	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex	Geometry optimization	DFT	-	-1265.02850715; eV
	22-Feb-2020	XIV_sp_basisset	García, Cristina	Gaussian; 09	Single point Structure	RB3LYP	GENECP	-3061.2353749; Eh
	17-Apr-2019	/Methoxycarbonylation_of_MeTDA2_to_MeMC4 MeMC4_100	Rellán, Marcos	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex	Geometry optimization	DFT	-	-1712.29115220; eV
	16-Apr-2019	CeO2_111	Rellán, Marcos	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-1174.79059324; eV
	31-Jul-2015	/Butylamine/Catalyzed/TBD/Product P+TBD	González Fabra, Joan	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RB97D3	-	-1034.06105276; Eh
	31-Jul-2015	/Butylamine/Catalyzed/TBD/Int1 Int1	González Fabra, Joan	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RB97D3	-	-1034.02546424; 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

Results 1321-1330 of 104079 (Search time: 0.004 seconds).