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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 | -5122.7896130 | -5123.1630259 | 0.3734129 | 0.0000000 | 5123.1630259 | ||||||
cm-1 | 191.3 | 173.7 | 17.6 | ||||||||
eV | -139398.195 | 0.024 | -139398.171 | -139408.356 | 0.022 | -139408.334 | 10.161 | 0.002 | 10.163 | 0.000 | 139408.356 |