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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 | -161.4683809 | -161.8110326 | 0.3426517 | 0.0000000 | 161.8110326 | ||||||
| cm-1 | 941.1 | 1619.4 | -678.3 | ||||||||
| eV | -4393.778 | 0.117 | -4393.661 | -4403.102 | 0.201 | -4402.901 | 9.324 | -0.084 | 9.240 | 0.000 | 4403.102 |