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Summary
longprop
| IUPAC name | selanylideneberyllium | | | | Synonyms | 12232-25-6, InChI=1S/Be.Se, beryllium selenide, beryllium-selenide, beryllium-selenid | | CAS number | 12232-25-6 | | ChemSpider ID | 74875 | | PubChem ID | 82990 | | Molecular weight | 87.9722 Da | | Formula | BeSe | | Multiplicity | 1 | | Point group | C∞v | | Symmetry number | 1 | | Rotatable bonds | NA | | StdInChi | InChI=1S/Be.Se |
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 | | | | 11.421 | | | | | | | | | | | | | ΔHform | kJ/mol | 0 | | 293.51 | 298.41 | 292.21 | 291.41 | | | | | | | | | | | | ΔHform | kJ/mol | 298.15 | | 300.31 | 305.31 | 299.21 | 298.31 | | | | | | | | | | | | ΔGform | kJ/mol | 298.15 | | 237.01 | 241.81 | 235.71 | 234.81 | | | | | | | | | | | | ΔSform | J/mol K | 298.15 | | 212.41 | 212.81 | 213.01 | 212.91 | | | | | | | | | | | | S0 | J/mol K | 298.15 | | 221.811 | 222.231 | 222.461 | 222.371 | | | | | | | | | | | | CV | J/mol K | 298.15 | | 22.71 | 22.91 | 23.21 | 23.21 | | | | | | | | | | |
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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