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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 | -2141.2386127 | -2141.6347638 | 0.3961511 | 0.0000000 | 2141.6347638 | ||||||
| cm-1 | 421.8 | 495.9 | -74.1 | ||||||||
| eV | -58266.066 | 0.052 | -58266.014 | -58276.846 | 0.061 | -58276.784 | 10.780 | -0.009 | 10.771 | 0.000 | 58276.846 |