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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 | -597.5332724 | -597.8431790 | 0.3099066 | 0.0000000 | 597.8431790 | ||||||
| cm-1 | 4067.4 | 3707.0 | 360.5 | ||||||||
| eV | -16259.707 | 0.504 | -16259.203 | -16268.140 | 0.460 | -16267.681 | 8.433 | 0.045 | 8.478 | 0.000 | 16268.140 |