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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 | -139.3258282 | -139.7755389 | 0.4497107 | 0.0000000 | 139.7755389 | ||||||
| cm-1 | 7003.2 | 8324.0 | -1320.8 | ||||||||
| eV | -3791.249 | 0.868 | -3790.380 | -3803.486 | 1.032 | -3802.454 | 12.237 | -0.164 | 12.073 | 0.000 | 3803.486 |