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Preview	Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy	Solv.	Vibr.	Orb.
	5-May-2020	XPS-6L-red-O-1s-412	Dattila, Federico	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:55:02) gamma-only	Single point	DFT	-	-1931.12816277; eV
	5-May-2020	XPS-6L-red-O-1s-411	Dattila, Federico	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:55:02) gamma-only	Single point	DFT	-	-1932.30693021; eV
	15-Jan-2020	/ADF/Expansion_Dataset/UO2_NO3_xH2O/UO2_4H2O UO2_4H2O	Petrus, Enric	ADF; 2016	Geometry optimization	BP86	TZP	-
	15-Jan-2020	/ADF/UO2_2NO3_xH2O/UO2_3H2O UO2_3H2O	Petrus, Enric	ADF; 2016	Geometry optimization	BP86	TZP	-
	25-Aug-2020	/Ni_dppf_alkyl_solv_opt/TS_HA_Nidppf_PhCH2CH2I G16_SP_BB_Benzene_triplet	Nelson, David	Gaussian; 16; AM64L-G16RevA.03	Single point Structure	UB3LYP	6-311+G(D,P) GENECP	-5089.5199112; Eh
	25-Aug-2020	/Ni_dppf_alkyl_solv_opt/TS_HA_Nidppf_PhCH2CH2I G16_SP_BB_Benzene_oss	Nelson, David	Gaussian; 16; AM64L-G16RevA.03	Single point Structure	UB3LYP	6-311+G(D,P) GENECP	-5089.5389489; Eh
	30-Jun-2020	i461201	García Muelas, Rodrigo	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-189.81922805; eV
	30-Jun-2020	i461203	García Muelas, Rodrigo	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-189.40936131; eV
	15-Jan-2020	/G09/UO2_OH_NO3_xH2O/UO2_2H2O UO2_2H2O	Petrus, Enric	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RB3LYP	6-31+G SDD GEN*	-1136.7441152; Eh
	15-Jan-2020	/G09/UO2_NO3_xH2O/UO2_2H2O UO2_2H2O	Petrus, Enric	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RB3LYP	6-31+G SDD GEN*	-1060.71341943; Eh

Results 20971-20980 of 103542 (Search time: 0.013 seconds).