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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 | -2673.5103112 | -2673.9471658 | 0.4368546 | 0.0000000 | 2673.9471658 | ||||||
| cm-1 | 358.8 | 312.7 | 46.0 | ||||||||
| eV | -72749.915 | 0.044 | -72749.871 | -72761.803 | 0.039 | -72761.764 | 11.887 | 0.006 | 11.893 | 0.000 | 72761.803 |