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Preview	Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy	Solv.	Vibr.	Orb.
	30-Jun-2020	i361105	García Muelas, Rodrigo	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-181.88665845; eV
	11-May-2021	TS-3B_bis-3B_	Fondevila, Adiran J. De Aguirre	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization TS	UM06	6-31+G(D) GENECP	-1283.15224389; Eh
	11-May-2021	TS-3B_-3C_	Fondevila, Adiran J. De Aguirre	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization TS	UM06	6-31+G(D) GENECP	-1283.15185087; Eh
	11-May-2021	TS-3B-A	Fondevila, Adiran J. De Aguirre	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization TS	UM06	6-31+G(D) GENECP	-1275.55904047; Eh
	11-May-2021	O2-triplet	Fondevila, Adiran J. De Aguirre	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	UM06	6-31+G(D) GENECP	-150.250838254; Eh
	6-Aug-2020	/opt/intermediates/Rh/Cl hcp	Pablo-García, Sergio	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-254.11884185; eV
	6-Aug-2020	/opt/intermediates/Rh/CI top	Pablo-García, Sergio	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-259.40616784; eV
	30-Jun-2020	i411101	García Muelas, Rodrigo	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-170.16886366; eV
	30-Jun-2020	i360104	García Muelas, Rodrigo	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-174.42709628; eV
	11-May-2021	MECP-B-3B-singlet	Fondevila, Adiran J. De Aguirre	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	UM06	6-31+G(D) GENECP	-1275.55704755; Eh

Results 19591-19600 of 103542 (Search time: 0.013 seconds).