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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_H2Ox/UO2_4H2O UO2_4H2O	Petrus, Enric	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RB3LYP	6-31+G SDD GEN*	-933.076176788; Eh
	7-Mar-2024	SP_D19bsyn	García-Padilla, Eduardo	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RB3LYP	6-311+G(D,P)	-543.6789032; Eh
	5-May-2020	XPS-4R-ox-O-1s-492	Dattila, Federico	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:55:02) gamma-only	Single point	DFT	-	-2053.30878052; eV
	5-May-2020	XPS-4R-ox-O-1s-490	Dattila, Federico	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:55:02) gamma-only	Single point	DFT	-	-2053.33842559; eV
	5-May-2020	XPS-4R-ox-O-1s-494	Dattila, Federico	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:55:02) gamma-only	Single point	DFT	-	-2053.22570349; eV
	15-Jan-2020	/ADF/Expansion_Dataset/UO2_OH_NO3_xH2O/UO2_2H2O UO2_2H2O	Petrus, Enric	ADF; 2016	Geometry optimization	BP86	TZP	-
	15-Jan-2020	/ADF/Expansion_Dataset/8B 8B	Petrus, Enric	ADF; 2016	Geometry optimization	BP86	TZP	-
	15-Jan-2020	/ADF/Expansion_Dataset/6A 6A	Petrus, Enric	ADF; 2016	Geometry optimization	BP86	TZP	-
	25-Aug-2020	/Ni_dppf_alkyl/TS_3c_Nidppf_PhCH2CH2Br G16_SP_BB_Benzene	Nelson, David	Gaussian; 16; AM64L-G16RevA.03	Single point Structure	RB3LYP	6-311+G(D,P) GENECP	-7652.2816457; Eh
	15-Jan-2020	/ADF/UO2_H2Ox/UO2_5H2O UO2_5H2O	Petrus, Enric	ADF; 2016	Geometry optimization	BP86	TZP	-3.31159062; Eh

Results 15691-15700 of 103542 (Search time: 0.011 seconds).