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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 | -497.0004544 | -497.3625550 | 0.3621006 | 0.0000000 | 497.3625550 | ||||||
| cm-1 | 522.1 | 427.6 | 94.6 | ||||||||
| eV | -13524.070 | 0.065 | -13524.005 | -13533.923 | 0.053 | -13533.870 | 9.853 | 0.012 | 9.865 | 0.000 | 13533.923 |