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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 | -795.6934159 | -796.0437676 | 0.3503517 | 0.0000000 | 796.0437676 | ||||||
| cm-1 | 386.8 | 330.1 | 56.7 | ||||||||
| eV | -21651.919 | 0.048 | -21651.871 | -21661.453 | 0.041 | -21661.412 | 9.534 | 0.007 | 9.541 | 0.000 | 21661.453 |