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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 | -2671.0558027 | -2671.4933207 | 0.4375181 | 0.0000000 | 2671.4933207 | ||||||
| cm-1 | 380.5 | 331.3 | 49.2 | ||||||||
| eV | -72683.125 | 0.047 | -72683.078 | -72695.030 | 0.041 | -72694.989 | 11.905 | 0.006 | 11.912 | 0.000 | 72695.030 |