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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 | -4799.5248301 | -4799.8412494 | 0.3164193 | 0.0000000 | 4799.8412494 | ||||||
| cm-1 | 174.1 | 176.4 | -2.3 | ||||||||
| eV | -130601.712 | 0.022 | -130601.691 | -130610.323 | 0.022 | -130610.301 | 8.610 | -0.000 | 8.610 | 0.000 | 130610.323 |