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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 CrH+ (Chromium hydride cation)

2009091E

MP3/6-31+G**

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -1043.6161627     -1043.8741798     0.2580171     0.0000000 1043.8741798
cm-1   895.1     910.2     -15.0      
eV -28398.240 0.111 -28398.129 -28405.261 0.113 -28405.148 7.021 -0.002 7.019 0.000 28405.261
A scaling factor of 0.9305 was used for the vibrational zero-point energy (VZPE).