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Preview	Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy	Solv.	Vibr.	Orb.
	15-Jan-2020	/ADF/UO2_2NO3_xH2O/UO2_H2O UO2_H2O	Petrus, Enric	ADF; 2016	Geometry optimization	BP86	TZP	-
	15-Jan-2020	/ADF/Expansion_Dataset/no3_oh_o2 no3_oh_o2	Petrus, Enric	ADF; 2016	Geometry optimization	BP86	TZP	-
	15-Jan-2020	/ADF/UO2_2OH_xH2O/UO2_2H2O UO2_2H2O	Petrus, Enric	ADF; 2016	Geometry optimization	BP86	TZP	-
	15-Jan-2020	/ADF/Expansion_Dataset/8A 8A	Petrus, Enric	ADF; 2016	Geometry optimization	BP86	TZP	-
	25-Aug-2020	/Ni_dppf_alkyl_solv_opt/PhCH2CH2Br_radanion G16_SP_BB_Benzene_as_neutral	Nelson, David	Gaussian; 16; AM64L-G16RevA.03	Single point Structure	RB3LYP	6-311+G(D,P) GENECP	-2884.4262562; Eh
	25-Aug-2020	/Ni_dppf_alkyl_solv_opt/Ni_dppf_ClCH2CH2Ph G16_SP_BB_Benzene	Nelson, David	Gaussian; 16; AM64L-G16RevA.03	Single point Structure	RB3LYP	6-311+G(D,P) GENECP	-5538.3767356; Eh
	25-Aug-2020	/Ni_dppf_alkyl_solv_opt/Ni_dppf_ICH2CH2Ph G16_SP_BB_Benzene	Nelson, David	Gaussian; 16; AM64L-G16RevA.03	Single point Structure	RB3LYP	6-311+G(D,P) GENECP	-5089.5405705; Eh
	25-Aug-2020	/Ni_dppf_alkyl/TS_3c_Nidppf_PhCH2CH2I G16_SP_BB_Benzene	Nelson, David	Gaussian; 16; AM64L-G16RevA.03	Single point Structure	RB3LYP	6-311+G(D,P) GENECP	-5089.5258878; Eh
	25-Aug-2020	/Ni_dppf_alkyl/Nidppf_ethene_ClCH2CH2Ph G16_SP_BB_Benzene	Nelson, David	Gaussian; 16; AM64L-G16RevA.03	Single point Structure	RB3LYP	6-311+G(D,P) GENECP	-5617.0482657; Eh
	19-Jan-2022	/benchmark-defects-OH Ni(711)-CO	Dattila, Federico	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-324.19611269; eV

Results 16361-16370 of 104515 (Search time: 0.012 seconds).