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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 | -760.0799652 | -760.2727962 | 0.1928309 | -760.0774605 | 0.1953357 | ||||||
| cm-1 | 681.9 | 748.6 | -66.6 | ||||||||
| eV | -20682.828 | 0.085 | -20682.743 | -20688.075 | 0.093 | -20687.982 | 5.247 | -0.008 | 5.239 | -20682.760 | 5.315 |