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Preview	Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy	Solv.	Vibr.	Orb.
	3-Oct-2019	thf_set_Ph	Besora, Maria	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	UB3LYP	6-31+G(D,P) GEN	-231.577292873; Eh
	2-Apr-2020	C_open_singlet_(Cu-N2O2)	Ortuño, Manuel	Gaussian; 09; EM64L-G09RevD.01	Single point TS	UB3LYP	SDD 6-31G* 6-31+G* GEN*	-2398.99877796; Eh
	6-May-2019	CP-3Pd-i18	García Muelas, Rodrigo	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex	Geometry optimization	DFT	-	-1120.33181260; eV
	21-Jun-2019	/Pinacolato Int2_Ni_B2Csbis	Mateo, Ana	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RB3LYP	LanL2DZ; 6-311G**	-1446.76316056; Eh
	23-Mar-2020	/Paper/Outputs_Inputs_CGET/KIE_110/1j_d5_110 1j_d5_110	García, Cristina	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RwB97XD	6-31G(D,P) GENECP	-436.615062001; Eh
	23-Mar-2020	/Paper/Outputs_Inputs_CGET/3j 3j	García, Cristina	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RwB97XD	6-31G(D,P) GENECP	-1157.19816694; Eh
	21-Jun-2019	/Pinacolato CatNi(I)	Mateo, Ana	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	UB3LYP	LanL2DZ; 6-311G**	-
	25-Jun-2024	/Intermediates/Ni/110 H2N	Morandi, Santiago	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex	Geometry optimization	DFT	-	-
	23-Mar-2020	/Paper/Outputs_Inputs_CGET/KIE_110/1j_d5_110 1j_d5_110_spbs	García, Cristina	Gaussian; 09	Single point Structure	RwB97XD	GENECP	-436.7298145; Eh
	2-Apr-2020	C-2_triplet_(Cu-N2O2)	Ortuño, Manuel	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	UB3LYP	SDD 6-31G* 6-31+G* GEN*	-2398.99482383; Eh

Results 34771-34780 of 103542 (Search time: 0.048 seconds).