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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

B1B95/3-21G

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -1398.8472337     -1399.2684402     0.4212066     0.0000000 1399.2684402
cm-1   1360.1     1617.7     -257.6      
eV -38064.569 0.169 -38064.400 -38076.031 0.201 -38075.830 11.462 -0.032 11.430 0.000 38076.031
A scaling factor of 0.9567 was used for the vibrational zero-point energy (VZPE).