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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 NeH (neon hydrogen)

2009091E

QCISD/cc-pVDZ

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -128.7653575     -129.1772826     0.4119251     0.0000000 129.1772826
cm-1   1360.7     40.1     1320.6      
eV -3503.884 0.169 -3503.715 -3515.093 0.005 -3515.088 11.209 0.164 11.373 0.000 3515.093
A scaling factor of 0.9594 was used for the vibrational zero-point energy (VZPE).