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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 BH3 (boron trihydride)

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 -25.9785940     -26.4244349     0.4458408     0.0000000 26.4244349
cm-1   4333.0     5520.4     -1187.5      
eV -706.913 0.537 -706.376 -719.045 0.684 -718.361 12.132 -0.147 11.985 0.000 719.045
A scaling factor of 0.9549 was used for the vibrational zero-point energy (VZPE).