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Summary
longprop
| IUPAC name | nickel selenide | | | | Synonyms | 1314-05-2, InChI=1S/Ni.Se, selenoxonickel, nickel-selenide, nickel-selenid | | CAS number | 1314-05-2 | | ChemSpider ID | 56182 | | PubChem ID | 62394 | | Molecular weight | 137.653 Da | | Formula | NiSe | | Multiplicity | 1 | | Point group | D∞h | | Symmetry number | 2 | | Rotatable bonds | NA | | StdInChi | InChI=1S/Ni.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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| ΔHform | kJ/mol | 0 | | | | | 72.91 | | | | | | | | | | | | ΔHform | kJ/mol | 298.15 | | | | | 77.71 | | | | | | | | | | | | ΔGform | kJ/mol | 298.15 | | | | | 15.31 | | | | | | | | | | | | ΔSform | J/mol K | 298.15 | | | | | 209.21 | | | | | | | | | | | | S0 | J/mol K | 298.15 | | | | | 239.041 | | | | | | | | | | | | CV | J/mol K | 298.15 | | | | | 27.01 | | | | | | | | | | |
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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