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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 | -197.3368562 | -197.8919666 | 0.5551104 | 0.0000000 | 197.8919666 | ||||||
| cm-1 | 534.0 | 490.6 | 43.4 | ||||||||
| eV | -5369.809 | 0.066 | -5369.743 | -5384.914 | 0.061 | -5384.853 | 15.105 | 0.005 | 15.111 | 0.000 | 5384.914 |