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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 | -548.2076241 | -548.6559836 | 0.4483595 | 0.0000000 | 548.6559836 | ||||||
| cm-1 | 1273.4 | 1437.3 | -163.9 | ||||||||
| eV | -14917.488 | 0.158 | -14917.330 | -14929.689 | 0.178 | -14929.510 | 12.200 | -0.020 | 12.180 | 0.000 | 14929.689 |