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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 | -4780.6104510 | -4780.9377910 | 0.3273400 | 0.0000000 | 4780.9377910 | ||||||
| cm-1 | 236.6 | 203.4 | 33.2 | ||||||||
| eV | -130087.026 | 0.029 | -130086.997 | -130095.933 | 0.025 | -130095.908 | 8.907 | 0.004 | 8.911 | 0.000 | 130095.933 |