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Summary
longprop
| IUPAC name | silylsilanide | | | | Synonyms | 73151-72-1, InChI=1S/H5Si2/c1-2/h1H2,2H3, disilany | | CAS number | 73151-72-1 | | ChemSpider ID | 4574464 | | ChemSpider ID | NA | | Molecular weight | 61.21 Da | | Formula | Si2H5 | | Multiplicity | 2 | | Point group | C1 | | Symmetry number | 1 | | Rotatable bonds | NA | | StdInChi | InChI=1S/H5Si2/c1-2/h1H2,2H3 |
Liquid properties
| Property | Unit | T (K) | Experiment | GAFF-ESP-2012 | OPLS | CGenFF | COSMO-RS | kowwin | GAFF-ESP | XlogP3 |
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Flexible models Hydrogen constrained All bonds constrained.
Gas properties
| Property | Unit | T (K) | Experiment | G2 | G3 | G4 | CBS-QB3 | W1BD | W1U | B3LYP/aug-cc-pVTZ | BS | CGenFF | GAFF-BCC-2018 | GAFF-ESP-2018 | AXpp | AXpg | AXps |
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| E | kJ/mol | 298.15 | | | | 116.541 | | | | | | | | | | | | | ΔHform | kJ/mol | 0 | | 237.31 | 239.21 | 237.41 | 231.01 | 228.41 | 228.31 | | | | | | | | | | ΔHform | kJ/mol | 298.15 | | 224.51 | 226.41 | 225.31 | 218.81 | 216.21 | 216.11 | | | | | | | | | | ΔGform | kJ/mol | 298.15 | | 247.21 | 249.11 | 246.91 | 240.51 | 237.91 | 237.81 | | | | | | | | | | ΔSform | J/mol K | 298.15 | | -76.31 | -76.31 | -72.41 | -72.71 | -72.81 | -72.81 | | | | | | | | | | S0 | J/mol K | 298.15 | | 288.081 | 288.081 | 291.991 | 291.651 | 291.511 | 291.511 | | | | | | | | | | CV | J/mol K | 298.15 | | 63.21 | 63.21 | 67.71 | 67.61 | 67.61 | 67.61 | | | | | | | | |
References
- Mohammad M. Ghahremanpour and Paul J. van Maaren and David van der Spoel The Alexandria Library: A Quantum-Chemical Database of Molecular Properties for Force Field Development, Sci. Data 5, 180062 (2018). DOI
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