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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 | -454.7547364 | -460.2206497 | 5.4659133 | 0.0000000 | 460.2206497 | ||||||
| cm-1 | 1292.2 | 1437.6 | -145.4 | ||||||||
| eV | -12374.506 | 0.160 | -12374.345 | -12523.241 | 0.178 | -12523.063 | 148.735 | -0.018 | 148.717 | 0.000 | 12523.241 |