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Preview	Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy	Solv.	Vibr.	Orb.
	31-Jul-2015	/Butylamine/Reactants/Water Water	González Fabra, Joan	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RB97D3	-	-76.4148457802; 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
	24-Feb-2020	/SupportingStructures/Profiles/PBEPBE/Adducts I_W_PBEPBE	Pérez-Soto, Raúl	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RPBEPBE	CC-PVTZ	-558.886117820; Eh
	4-Jan-2022	/CH2OH_rotation_isomers/opt Eprime_syn	Limburg, Bart	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	UB3LYP	6-31G(D) 6-31+G(D) LANL2DZ GENECP	-3927.37069118; Eh
	22-Feb-2020	VI_sp_basisset	García, Cristina	Gaussian; 09	Single point Structure	RB3LYP	GENECP	-3061.1838732; Eh
	17-Apr-2019	/Methoxycarbonylation_of_MeTDA2_to_MeMC4 TSdiss_MTDA2_110	Rellán, Marcos	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex	Improved Dimer Method	DFT	-	-1224.46516941; eV
	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

Results 17911-17920 of 104512 (Search time: 0.011 seconds).