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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 | -129.7651552 | -130.1343242 | 0.3691690 | 0.0000000 | 130.1343242 | ||||||
cm-1 | 3589.6 | 3146.8 | 442.7 | ||||||||
eV | -3531.089 | 0.445 | -3530.644 | -3541.135 | 0.390 | -3540.745 | 10.046 | 0.055 | 10.100 | 0.000 | 3541.135 |