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Preview	Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy	Solv.	Vibr.	Orb.
	30-Jan-2019	/Solv_Opt/M06_2x/Reactants/Epoxyhexane Epoxyhexane	González Fabra, Joan	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RM062X	-	-310.992191173; Eh
	30-Jan-2019	/Solv_Opt/M06_2x/Reactants/Iodide Iodide	González Fabra, Joan	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Structure	RM062X	-	-11.5129824486; Eh
	30-Jan-2019	/Solv_Opt/M06_2x/Reactants/CO2 CO2	González Fabra, Joan	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RM062X	-	-188.565876230; Eh
	22-Feb-2020	VIII	García, Cristina	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RB3LYP	LANL2DZ 6-31G(D,P) GENECP	-3060.29545990; Eh
	22-Feb-2020	XXI	García, Cristina	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RB3LYP	LANL2DZ 6-31G(D,P) GENECP	-2906.42365817; Eh
	22-Feb-2020	TSVIII_X_sp_basisset	García, Cristina	Gaussian; 09	Single point Structure	RB3LYP	GENECP	-3061.1899207; Eh
	22-Feb-2020	S1_ax_sp_basisset	García, Cristina	Gaussian; 09	Single point Structure	RB3LYP	GENECP	-698.1395337; Eh
	28-May-2022	/Ea-CO-CO-coupling-K+-cation Cu(100)-6x6-CO-CO-K+	Dattila, Federico	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex	Geometry optimization	DFT	-	-720.12018145; eV
	22-Feb-2020	TSIII_IVstar	García, Cristina	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization TS	RB3LYP	LANL2DZ 6-31G(D,P) GENECP	-3021.95141209; Eh
	10-May-2016	/empty_capsules_single_point C70_AAAA	Serapian, Stefano	ADF; 2013; 01	Single point	DFT	TZP	-

Results 1211-1220 of 104079 (Search time: 0.004 seconds).