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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 | -548.1064755 | -548.5583814 | 0.4519059 | 0.0000000 | 548.5583814 | ||||||
| cm-1 | 1302.6 | 1452.0 | -149.4 | ||||||||
| eV | -14914.736 | 0.162 | -14914.574 | -14927.033 | 0.180 | -14926.853 | 12.297 | -0.019 | 12.278 | 0.000 | 14927.033 |