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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 | -289.7063228 | -289.9939368 | 0.2876141 | 0.0000000 | 289.9939368 | ||||||
| cm-1 | 1031.2 | 964.6 | 66.6 | ||||||||
| eV | -7883.310 | 0.128 | -7883.182 | -7891.136 | 0.120 | -7891.017 | 7.826 | 0.008 | 7.835 | 0.000 | 7891.136 |