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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

CISD/3-21G

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -1396.2947774     -1396.7306726     0.4358952     0.0000000 1396.7306726
cm-1   1748.6     1508.2     240.3      
eV -37995.113 0.217 -37994.896 -38006.974 0.187 -38006.787 11.861 0.030 11.891 0.000 38006.974
A scaling factor of 0.9413 was used for the vibrational zero-point energy (VZPE).