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return to home page Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
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Calculated Ionization Energy for for BCl3 (Borane, trichloro-)

2009091E

TPSSh/6-31G*

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -1405.1577148     -1405.5665446     0.4088297     0.0000000 1405.5665446
cm-1   1396.5     1608.4     -211.9      
eV -38236.286 0.173 -38236.113 -38247.411 0.199 -38247.211 11.125 -0.026 11.099 0.000 38247.411
A scaling factor of 0.9594 was used for the vibrational zero-point energy (VZPE).