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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 | -299.0029144 | -299.2820471 | 0.2791327 | 0.0000000 | 299.2820471 | ||||||
cm-1 | 404.0 | 360.7 | 43.3 | ||||||||
eV | -8136.283 | 0.050 | -8136.233 | -8143.879 | 0.045 | -8143.834 | 7.596 | 0.005 | 7.601 | 0.000 | 8143.879 |