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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 CH+ (Methylidyne cation)

2009091E

HF/6-31G**

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -37.8975403     -38.2669175     0.3693771     0.0000000 38.2669175
cm-1   1409.5     1362.9     46.6      
eV -1031.245 0.175 -1031.070 -1041.296 0.169 -1041.127 10.051 0.006 10.057 0.000 1041.296
A scaling factor of 0.9026 was used for the vibrational zero-point energy (VZPE).