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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 | -78.8919029 | -79.3370276 | 0.4451247 | 0.0000000 | 79.3370276 | ||||||
| cm-1 | 734.1 | 747.1 | -13.1 | ||||||||
| eV | -2146.758 | 0.091 | -2146.667 | -2158.870 | 0.093 | -2158.778 | 12.112 | -0.002 | 12.111 | 0.000 | 2158.870 |