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PreviewIssue DateTitleAuthor(s)ProgramCalculation typeMethod(s)Basis SetEnergySolv.Vibr.Orb.
thumbnail.jpeg26-Oct-2017/Toluene NiPMe3-4Funes-Ardoiz, IgnacioGaussian; 09; EM64L-G09RevD.01Single point StructureRB3LYP6-311+G**-2014.13708291; Eh
thumbnail.jpeg26-Oct-2017/Toluene PhIFunes-Ardoiz, IgnacioGaussian; 09; EM64L-G09RevD.01Single point StructureRB3LYP6-311+G**-243.107411301; Eh
thumbnail.jpeg26-Oct-2017/Other_Phosphines TS-1-2-I-PMePh2Funes-Ardoiz, IgnacioGaussian; 09; EM64L-G09RevD.01Single point StructureRB3LYP6-311+G(d,p)-2946.81030933; Eh
thumbnail.jpeg26-Oct-2017/Other_Phosphines 2-I-PMePh2Funes-Ardoiz, IgnacioGaussian; 09; EM64L-G09RevD.01Single point StructureRB3LYP6-311+G(d,p)-2946.88279278; Eh
thumbnail.jpeg26-Oct-2017/Other_Phosphines NiPPh3-4Funes-Ardoiz, IgnacioGaussian; 09; EM64L-G09RevD.01Single point StructureRB3LYP6-311+G(d,p)-4315.67341777; Eh
thumbnail.jpeg26-Oct-2017/Toluene TS-1-2-I-PMe3Funes-Ardoiz, IgnacioGaussian; 09; EM64L-G09RevD.01Single point StructureRB3LYP6-311+G**-1796.04472876; Eh
thumbnail.jpeg26-Oct-2017/Toluene 4-I-PMe3Funes-Ardoiz, IgnacioGaussian; 09; EM64L-G09RevD.01Single point StructureRB3LYP6-311+G**-1796.05331975; Eh
thumbnail.jpeg26-Oct-2017/Toluene TolueneFunes-Ardoiz, IgnacioGaussian; 09; EM64L-G09RevD.01Single point StructureRB3LYP6-311+G**-271.655265649; Eh
thumbnail.jpeg26-Oct-2017/Other_Phosphines PMePh2Funes-Ardoiz, IgnacioGaussian; 09; EM64L-G09RevD.01Single point StructureRB3LYP--844.755968904; Eh
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