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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 | -474.6417078 | -474.9594264 | 0.3177187 | 0.0000000 | 474.9594264 | ||||||
| cm-1 | 490.8 | 403.0 | 87.8 | ||||||||
| eV | -12915.658 | 0.061 | -12915.597 | -12924.303 | 0.050 | -12924.253 | 8.646 | 0.011 | 8.656 | 0.000 | 12924.303 |