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Preview	Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy	Solv.	Vibr.	Orb.
	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
	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
	6-May-2019	CP-1Pd-i37	García Muelas, Rodrigo	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex	Geometry optimization	DFT	-	-1103.72107844; 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
	22-Feb-2020	cyclohexene	García, Cristina	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RB3LYP	6-31G(D,P) GENECP	-234.674884502; Eh
	22-Feb-2020	cyclohexene_sp_basisset	García, Cristina	Gaussian; 09	Single point Structure	RB3LYP	GENECP	-234.7305323; Eh
	6-May-2019	CP-1Pd-i13	García Muelas, Rodrigo	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex	Geometry optimization	DFT	-	-1096.43324910; eV
	22-Feb-2020	TScisXVIII_XIX	García, Cristina	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization TS	RB3LYP	LANL2DZ 6-31G(D,P) GENECP	-2981.42369636; Eh
	31-Jul-2023	/M_P_SACs/M_sq_C4P2_C5P1/Ir_sq_C4P2_C5P1 rel_331	Minotaki, Maria	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-620.74037263; eV

Results 17781-17790 of 104512 (Search time: 0.01 seconds).