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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 | -29.0808406 | -29.3072086 | 0.2263680 | 0.0000000 | 29.3072086 | ||||||
| cm-1 | 241.3 | 315.3 | -74.0 | ||||||||
| eV | -791.330 | 0.030 | -791.300 | -797.490 | 0.039 | -797.451 | 6.160 | -0.009 | 6.151 | 0.000 | 797.490 |