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Preview	Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy	Solv.	Vibr.	Orb.
	21-Jun-2019	/B2O4(C2H4)2 TSiso	Mateo, Anna	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization TS	RB3LYP	LanL2DZ; 6-311G**	-1269.50469352; Eh
	22-Feb-2020	TSXI_XIII	García, Cristina	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization TS	RB3LYP	LANL2DZ 6-31G(D,P) GENECP	-3060.26419493; Eh
	30-Jan-2019	/Gas_Opt/B3LYP/Int2_l/SOLV SOLV	González Fabra, Joan	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RB3LYP	6-311G**	-1691.3791992; Eh
	6-May-2019	CP-1Pd-i20	García Muelas, Rodrigo	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex	Geometry optimization	DFT	-	-1111.90234178; eV
	6-May-2019	CP-1Pd-i14	García Muelas, Rodrigo	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex	Geometry optimization	DFT	-	-1095.36658424; eV
	6-May-2019	CP-2Pd-i04	García Muelas, Rodrigo	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex	Geometry optimization	DFT	-	-1087.67676991; eV
	21-Jun-2019	/B2O4(C2H4)2 TS41	Mateo, Anna	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization TS	RB3LYP	LanL2DZ; 6-311G**	-1269.54048309; Eh
	21-Jun-2019	/B2O4(C2H4)2 TS42	Mateo, Anna	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization TS	RB3LYP	LanL2DZ; 6-311G**	-1269.52584924; Eh
	21-Jun-2019	/B2O4(C2H4)2 Int3_Ni_B_CCs	Mateo, Anna	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RB3LYP	LanL2DZ; 6-311G**	-1289.43315243; Eh
	21-Jun-2019	/B2O4(C2H4)2 Int2-Ni-B2Cs	Mateo, Anna	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RB3LYP	LanL2DZ; 6-311G**	-1289.43109443; Eh

Results 17801-17810 of 104512 (Search time: 0.01 seconds).