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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 | |||||||
|---|---|---|---|---|---|---|---|---|---|---|---|
| Units | Electronic Energy | VZPE | Total | Electronic Energy | VZPE | Total | Electronic Energy | VZPE | Total | Electronic Energy | Total |
| Hartrees | -111.3216966 | -111.6137074 | 0.2920108 | 0.0000000 | 111.6137074 | ||||||
| cm-1 | 11161.0 | 11305.5 | -144.5 | ||||||||
| eV | -3029.217 | 1.384 | -3027.834 | -3037.163 | 1.402 | -3035.762 | 7.946 | -0.018 | 7.928 | 0.000 | 3037.163 |