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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 | -396.7609784 | -396.9969439 | 0.2359655 | 0.0000000 | 396.9969439 | ||||||
cm-1 | 96.0 | 13.0 | 83.0 | ||||||||
eV | -10796.415 | 0.012 | -10796.403 | -10802.836 | 0.002 | -10802.835 | 6.421 | 0.010 | 6.431 | 0.000 | 10802.836 |