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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 | -793.5875664 | -793.9169130 | 0.3293466 | 0.0000000 | 793.9169130 | ||||||
| cm-1 | 4029.6 | 3919.3 | 110.3 | ||||||||
| eV | -21594.616 | 0.500 | -21594.116 | -21603.578 | 0.486 | -21603.092 | 8.962 | 0.014 | 8.976 | 0.000 | 21603.578 |