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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 | -138.9778749 | -139.4324769 | 0.4546020 | 0.0000000 | 139.4324769 | ||||||
| cm-1 | 6986.1 | 8335.0 | -1348.9 | ||||||||
| eV | -3781.780 | 0.866 | -3780.914 | -3794.151 | 1.033 | -3793.117 | 12.370 | -0.167 | 12.203 | 0.000 | 3794.151 |