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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 | -460.3615199 | -460.8301098 | 0.4685899 | 0.0000000 | 460.8301098 | ||||||
| cm-1 | 1321.8 | 1491.8 | -170.0 | ||||||||
| eV | -12527.074 | 0.164 | -12526.910 | -12539.825 | 0.185 | -12539.640 | 12.751 | -0.021 | 12.730 | 0.000 | 12539.825 |