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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 | -5147.3211629 | -5147.7065441 | 0.3853812 | 0.0000000 | 5147.7065441 | ||||||
cm-1 | 192.7 | 168.3 | 24.4 | ||||||||
eV | -140065.732 | 0.024 | -140065.708 | -140076.219 | 0.021 | -140076.198 | 10.487 | 0.003 | 10.490 | 0.000 | 140076.219 |