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Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology |
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You are here: Home > Ions > Energy > Calculated Ionization Energy OR Calculated > Energy > Ion > Calculated Ionization Energy |
Cation | Neutral | Difference | Vertical | Difference | |||||||
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Units | Electronic Energy | VZPE | Total | Electronic Energy | VZPE | Total | Electronic Energy | VZPE | Total | Electronic Energy | Total |
Hartrees | -130.0248948 | -130.3911985 | 0.3663037 | 0.0000000 | 130.3911985 | ||||||
cm-1 | 2901.4 | 2973.8 | -72.5 | ||||||||
eV | -3538.157 | 0.360 | -3537.798 | -3548.125 | 0.369 | -3547.756 | 9.968 | -0.009 | 9.959 | 0.000 | 3548.125 |