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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 | -1418.1535088 | -1418.4524946 | 0.2989859 | 0.0000000 | 1418.4524946 | ||||||
| cm-1 | 1854.4 | 1531.3 | 323.1 | ||||||||
| eV | -38589.919 | 0.230 | -38589.690 | -38598.055 | 0.190 | -38597.865 | 8.136 | 0.040 | 8.176 | 0.000 | 38598.055 |