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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 | -475.0606217 | -475.4086622 | 0.3480405 | 0.0000000 | 475.4086622 | ||||||
| cm-1 | 4696.3 | 4465.8 | 230.5 | ||||||||
| eV | -12927.057 | 0.582 | -12926.475 | -12936.528 | 0.554 | -12935.974 | 9.471 | 0.029 | 9.499 | 0.000 | 12936.528 |