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Preview	Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy	Solv.	Vibr.	Orb.
	25-Aug-2020	/Ni_dppf_alkyl_solv_opt/TS_HA_Nidppf_PhCH2CH2Br G16_SP_BB_Benzene_triplet	Nelson, David	Gaussian; 16; AM64L-G16RevA.03	Single point Structure	UB3LYP	6-311+G(D,P) GENECP	-7652.2756606; Eh
	25-Aug-2020	/Ni_dppf_alkyl_solv_opt/TS_HA_Nidppf_PhCH2CH2Br G16_SP_BB_Benzene_oss	Nelson, David	Gaussian; 16; AM64L-G16RevA.03	Single point Structure	UB3LYP	6-311+G(D,P) GENECP	-7652.2949918; Eh
	15-Jan-2020	/G09/UO2_OH_NO3_xH2O/UO2_3H2O UO2_3H2O	Petrus, Enric	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RB3LYP	6-31+G SDD GEN*	-1213.1784172; Eh
	7-Mar-2024	SP_D2	García-Padilla, Eduardo	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RB3LYP	6-311+G(D,P) SDD GENECP	-1140.1140516; Eh
	15-Jan-2020	/ADF/Expansion_Dataset/2o2_no3 2o2_no3	Petrus, Enric	ADF; 2016	Geometry optimization	BP86	TZP	-
	25-Aug-2020	/Ni_dppf_alkyl_solv_opt/PhCH2CH2Cl G16_SP_BB_Benzene_as_radical_anion	Nelson, David	Gaussian; 16; AM64L-G16RevA.03	Single point Structure	UB3LYP	6-311+G(D,P) GENECP	-770.6115222; Eh
	25-Aug-2020	/Ni_dppf_alkyl_solv_opt/PhCH2CH2Cl G16_SP_BB_Benzene	Nelson, David	Gaussian; 16; AM64L-G16RevA.03	Single point Structure	RB3LYP	6-311+G(D,P) GENECP	-770.6126229; Eh
	18-Feb-2021	/BenzylAlcohol TS_Peroxo_Break	Garay Ruiz, Diego	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization TS	RwB97XD	6-311G(D,P)	-670.361930770; Eh
	19-Jan-2022	/benchmark-defects-OH Ni(711)-COOH	Dattila, Federico	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-334.75046646; eV
	15-Jan-2020	/G09/UO2_2OH_xH2O/UO2_H2O UO2_H2O	Petrus, Enric	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RB3LYP	6-31+G SDD GEN*	-855.799503896; Eh

Results 20961-20970 of 103542 (Search time: 0.014 seconds).