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Preview	Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy	Solv.	Vibr.	Orb.
	6-May-2019	CP-1Pd-i24	García Muelas, Rodrigo	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex	Geometry optimization	DFT	-	-1119.14242388; eV
	6-May-2019	CP-1Pd-i18	García Muelas, Rodrigo	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex	Geometry optimization	DFT	-	-1111.45973863; eV
	6-May-2019	CP-1Pd-i03	García Muelas, Rodrigo	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex	Geometry optimization	DFT	-	-1102.60424932; eV
	6-May-2019	CP-2Pd-i03	García Muelas, Rodrigo	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex	Geometry optimization	DFT	-	-1102.60424932; eV
	30-Jan-2019	/Gas_Opt/B3LYP/Int2 Int2	González Fabra, Joan	Gaussian; 09; EM64L-G09RevA.02	Geometry optimization Minimum	RB3LYP	6-311G**	-1691.31212687; Eh
	30-Jan-2019	/Gas_Opt/B3LYP/Reactants/Iodide/SOLV SOLV	González Fabra, Joan	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RB3LYP	-	-11.5658994; Eh
	22-Feb-2020	cis_3a	García, Cristina	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RB3LYP	6-31G(D,P) GENECP	-736.311098795; Eh
	22-Feb-2020	cis_3a_sp_basisset	García, Cristina	Gaussian; 09	Single point Structure	RB3LYP	GENECP	-736.4879749; Eh
	22-Feb-2020	cyclohexene_sp_basisset	García, Cristina	Gaussian; 09	Single point Structure	RB3LYP	GENECP	-234.7305323; Eh
	6-May-2019	CP-1Pd-i25	García Muelas, Rodrigo	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex	Geometry optimization	DFT	-	-1126.84656929; eV

Results 1281-1290 of 104079 (Search time: 0.004 seconds).