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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 | -397.3859708 | -397.6137468 | 0.2277761 | 0.0000000 | 397.6137468 | ||||||
cm-1 | 106.8 | 65.2 | 41.5 | ||||||||
eV | -10813.422 | 0.013 | -10813.409 | -10819.620 | 0.008 | -10819.612 | 6.198 | 0.005 | 6.203 | 0.000 | 10819.620 |