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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 | -37.0051870 | -37.3174087 | 0.3122218 | 0.0000000 | 37.3174087 | ||||||
| cm-1 | 4359.7 | 4288.9 | 70.8 | ||||||||
| eV | -1006.962 | 0.541 | -1006.422 | -1015.458 | 0.532 | -1014.927 | 8.496 | 0.009 | 8.505 | 0.000 | 1015.458 |