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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 | -129.7744834 | -130.1483495 | 0.3738661 | 0.0000000 | 130.1483495 | ||||||
cm-1 | 3655.6 | 3000.1 | 655.5 | ||||||||
eV | -3531.343 | 0.453 | -3530.890 | -3541.517 | 0.372 | -3541.145 | 10.173 | 0.081 | 10.255 | 0.000 | 3541.517 |