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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 | -38.5528132 | -38.9116798 | 0.3588666 | 0.0000000 | 38.9116798 | ||||||
| cm-1 | 3477.5 | 3585.6 | -108.1 | ||||||||
| eV | -1049.075 | 0.431 | -1048.644 | -1058.841 | 0.445 | -1058.396 | 9.765 | -0.013 | 9.752 | 0.000 | 1058.841 |