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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

HF/6-31G

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -1402.7123068     -1403.1647504     0.4524436     0.0000000 1403.1647504
cm-1   1685.0     1530.5     154.6      
eV -38169.743 0.209 -38169.534 -38182.055 0.190 -38181.865 12.312 0.019 12.331 0.000 38182.055
A scaling factor of 0.9029 was used for the vibrational zero-point energy (VZPE).