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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 | -474.6642984 | -474.9888342 | 0.3245358 | 0.0000000 | 474.9888342 | ||||||
| cm-1 | 488.8 | 400.4 | 88.3 | ||||||||
| eV | -12916.272 | 0.061 | -12916.212 | -12925.103 | 0.050 | -12925.054 | 8.831 | 0.011 | 8.842 | 0.000 | 12925.103 |