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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 | -587.6644952 | -587.9839520 | 0.3194568 | 0.0000000 | 587.9839520 | ||||||
| cm-1 | 2002.6 | 1797.3 | 205.3 | ||||||||
| eV | -15991.164 | 0.248 | -15990.916 | -15999.857 | 0.223 | -15999.634 | 8.693 | 0.025 | 8.718 | 0.000 | 15999.857 |