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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 | -39.4668181 | -39.8316948 | 0.3648767 | 0.0000000 | 39.8316948 | ||||||
| cm-1 | 6641.6 | 6253.3 | 388.4 | ||||||||
| eV | -1073.947 | 0.823 | -1073.123 | -1083.876 | 0.775 | -1083.100 | 9.929 | 0.048 | 9.977 | 0.000 | 1083.876 |