U2@C80

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The original dataset source can be reviewed here
Please use this identifier to cite or link to this collection:doi:10.19061/iochem-bd-2-20
PreviewTitleAuthor(s)ProgramCalculation typeMethod(s)Basis SetLinksEnergySolv.Vibr.Orb.
thumbnail.jpeg/ADF17_calculations/Opt Siii_optRoser, MoralesADF; 2017Geometry optimizationDFTTZP--26.40932045; Eh
thumbnail.jpeg/ADF17_calculations/Opt Sii_freqsRoser, MoralesADF; 2017Single point TSDFTTZP--
thumbnail.jpeg/ADF17_calculations/Opt Siii_freqsRoser, MoralesADF; 2017Single point MinimumDFTTZP--
thumbnail.jpeg/ADF17_calculations/Opt Siv_optRoser, MoralesADF; 2017Geometry optimizationDFTTZP--26.40932319; Eh
thumbnail.jpeg/ADF17_calculations/Opt Si_freqsRoser, MoralesADF; 2017Single point MinimumDFTTZP--
thumbnail.jpeg/ADF17_calculations/Opt Sii_optRoser, MoralesADF; 2017Geometry optimizationDFTTZP--26.40690239; Eh
thumbnail.jpeg/ADF17_calculations/Opt Si_optRoser, MoralesADF; 2017Geometry optimizationDFTTZP--26.40950289; Eh
thumbnail.jpeg/ADF17_calculations/electrochemistry Siii_red1Roser, MoralesADF; 2017Geometry optimizationDFTTZP--26.56469589; Eh
thumbnail.jpeg/ADF17_calculations/electrochemistry Siii_neutralRoser, MoralesADF; 2017Geometry optimizationDFTTZP--26.41488913; Eh
thumbnail.jpeg/ADF17_calculations/electrochemistry Siii_ox2Roser, MoralesADF; 2017Geometry optimizationDFTTZP--26.02486217; Eh
thumbnail.jpeg/ADF17_calculations/electrochemistry Siii_red2Roser, MoralesADF; 2017Geometry optimizationDFTTZP--26.67730035; Eh
thumbnail.jpeg/ADF17_calculations/electrochemistry Siii_ox1Roser, MoralesADF; 2017Geometry optimizationDFTTZP--26.23374829; Eh
thumbnail.jpeg/Gaussian09_calculations/opt SIII_ramanRoser, MoralesGaussian; 09; EM64L-G09RevD.01Geometry optimization StructureUBP866-31g(d,p); SDD--4002.85950655; Eh
thumbnail.jpeg/Gaussian09_calculations/opt SI_optRoser, MoralesGaussian; 09; EM64L-G09RevD.01Geometry optimization MinimumUBP866-31g(d,p); SDD--4002.85870815; Eh
thumbnail.jpeg/Gaussian09_calculations/opt SI_ramanRoser, MoralesGaussian; 09; EM64L-G09RevD.01Geometry optimization StructureUBP866-31g(d,p); SDD--4002.85874846; Eh
thumbnail.jpeg/Gaussian09_calculations/opt SIII_optRoser, MoralesGaussian; 09; EM64L-G09RevD.01Geometry optimization MinimumUBP866-31g(d,p); SDD--4002.85870815; Eh
Collection's Items (Sorted by in order): 1 to 16 of 16
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