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Preview	Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy	Solv.	Vibr.	Orb.
	15-Jan-2020	/G09/UO2_OH_NO3_xH2O/UO2_H2O UO2_H2O	Petrus, Enric	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RB3LYP	6-31+G SDD GEN*	-1060.2937202; Eh
	15-Jan-2020	/G09/UO2_2NO3_xH2O/UO2_H2O UO2_H2O	Petrus, Enric	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RB3LYP	6-31+G SDD GEN*	-1264.7817836; Eh
	5-May-2020	XPS-SY-red-O-1s-363	Dattila, Federico	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:55:02) gamma-only	Single point	DFT	-	-1575.79121620; eV
	5-May-2020	XPS-SY-red-O-1s-357	Dattila, Federico	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:55:02) gamma-only	Single point	DFT	-	-1575.86609160; eV
	5-May-2020	XPS-SY-red-O-1s-360	Dattila, Federico	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:55:02) gamma-only	Single point	DFT	-	-1575.61716262; eV
	5-May-2020	XPS-SY-red-O-1s-365	Dattila, Federico	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:55:02) gamma-only	Single point	DFT	-	-1574.94039353; eV
	5-May-2020	XPS-SY-red-O-1s-366	Dattila, Federico	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:55:02) gamma-only	Single point	DFT	-	-1575.16142916; eV
	15-Jan-2020	/ADF/UO2_H2Ox/UO2_4H2O UO2_4H2O	Petrus, Enric	ADF; 2016	Geometry optimization	BP86	TZP	-
	18-Feb-2021	/BenzylAlcohol TS_Decomp	Garay Ruiz, Diego	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization TS	RwB97XD	6-311G(D,P)	-670.514969057; Eh
	30-Jun-2020	i461202	García Muelas, Rodrigo	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-191.37825297; eV

Results 16321-16330 of 104515 (Search time: 0.099 seconds).