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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 | -1902.8169421 | -1903.0092307 | 0.1922886 | 0.0000000 | 1903.0092307 | ||||||
| cm-1 | 824.3 | 761.1 | 63.2 | ||||||||
| eV | -51778.282 | 0.102 | -51778.180 | -51783.515 | 0.094 | -51783.420 | 5.232 | 0.008 | 5.240 | 0.000 | 51783.515 |