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Preview	Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy	Solv.	Vibr.	Orb.
	30-Sep-2021	/DCM/TS_DCM ch3oh-i-ts_6311+Gd	Morán, Lucía	Gaussian; 16; AM64L-G16RevA.03	Geometry optimization TS	RB3LYP	6-311+G GENECP*	-127.243816232; Eh
	30-Sep-2020	TD_fac-6coord-SCN-sextet	Fondevila, Adiran J. De Aguirre	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	UCAM-B3LYP; TD-FC	6-31+G(D) GENECP	-1890.7683658; Eh
	30-Sep-2020	TD_fac-6coord-NCS-sextet	Fondevila, Adiran J. De Aguirre	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	UCAM-B3LYP; TD-FC	6-31+G(D) GENECP	-1890.7899269; Eh
	30-Sep-2020	TD_NCMe-SCN-doublet	Fondevila, Adiran J. De Aguirre	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	UCAM-B3LYP; TD-FC	6-31+G(D) GENECP	-1834.9079422; Eh
	30-Sep-2020	TD_NCMe-NCS-doublet	Fondevila, Adiran J. De Aguirre	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	UCAM-B3LYP; TD-FC	6-31+G(D) GENECP	-1834.9299729; Eh
	30-Sep-2020	TD_NCS-NCMe-doublet	Fondevila, Adiran J. De Aguirre	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	UCAM-B3LYP; TD-FC	6-31+G(D) GENECP	-1834.9302884; Eh
	30-Sep-2020	mer_6coord_SCN-sextet	Fondevila, Adiran J. De Aguirre	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	UB3LYP	6-31+G(D) GENECP	-1891.69551597; Eh
	30-Sep-2020	NCS	Fondevila, Adiran J. De Aguirre	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RB3LYP	6-31+G(D) GENECP	-491.204410334; Eh
	18-Feb-2021	/ORCA_DLPNO/Gas TS_Peroxo_Break	Garay Ruiz, Diego	Orca; 4.0.1.2; RELEASE	Single point	DLPNO-CCSD(T)	def2-TZVP; AutoAux	-666.48214097; Eh
	25-Jun-2024	/Intermediates/Au/100 C4H9NO_3	Morandi, Santiago	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-232.85605561; eV

Results 26531-26540 of 103529 (Search time: 0.018 seconds).