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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 (beryllium monohydride)

2009091E

mPW1PW91/STO-3G

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -14.7494603     -15.0354965     0.2860363     0.0000000 15.0354965
cm-1   1029.6     1052.0     -22.3      
eV -401.353 0.128 -401.226 -409.137 0.130 -409.006 7.783 -0.003 7.781 0.000 409.137
A scaling factor of 0.8789 was used for the vibrational zero-point energy (VZPE).